<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2020-03-10 17:01:42 UTC</creation_date>
  <update_date>2020-04-22 18:56:15 UTC</update_date>
  <accession>BMDB0096131</accession>
  <secondary_accessions>
    <accession>BMDB96131</accession>
  </secondary_accessions>
  <name>3,4-Dimethoxyphenylethylamine</name>
  <description/>
  <synonyms>
    <synonym>2-(3,4-Dimethoxy-phenyl)-ethylamine</synonym>
    <synonym>3,4-Di-O-methyldopamine</synonym>
    <synonym>3,4-Dimethoxy-beta-phenylethylamine</synonym>
    <synonym>3,4-Dimethoxybenzeneethanamine</synonym>
    <synonym>3,4-Dimethoxydopamine</synonym>
    <synonym>3,4-Dimethoxyphenethylamine</synonym>
    <synonym>beta-(3,4-Dimethyoxyphenyl)ethylamine</synonym>
    <synonym>Dimethoxydopamine</synonym>
    <synonym>Dimethoxyphenylethylamine</synonym>
    <synonym>Dimethylmescaline</synonym>
    <synonym>DIMPEA</synonym>
    <synonym>DMPEA</synonym>
    <synonym>Dopamine dimethyl ether</synonym>
    <synonym>Homoveratrylamine</synonym>
    <synonym>O,O-Dimethyldopamine</synonym>
    <synonym>3,4-Dimethoxy-b-phenylethylamine</synonym>
    <synonym>3,4-Dimethoxy-β-phenylethylamine</synonym>
    <synonym>b-(3,4-Dimethyoxyphenyl)ethylamine</synonym>
    <synonym>Β-(3,4-dimethyoxyphenyl)ethylamine</synonym>
    <synonym>2-(3,4-Dimethoxyphenyl)ethanamine</synonym>
    <synonym>2-(3,4-Dimethoxyphenyl)ethanamine (acd/name 4.0)</synonym>
    <synonym>2-(3,4-Dimethoxyphenyl)ethylamine</synonym>
    <synonym>2-(3,4-Dimethoxyphenyl)ethylamine (acd/name 4.0)</synonym>
    <synonym>3, 4-Dimethoxy-beta-phenethylamine</synonym>
    <synonym>3, 4-Dimethoxy-beta-phenylethylamine</synonym>
    <synonym>3, 4-Dimethoxybenzeneethanamine</synonym>
    <synonym>3, 4-Dimethoxyphenethylamine</synonym>
    <synonym>3, 4-Dimethoxyphenylethylamine(base)</synonym>
    <synonym>3,4-Dimethoxy-benzeneethanamine</synonym>
    <synonym>3,4-Dimethoxy-benzenethanamine</synonym>
    <synonym>3,4-Dimethoxy-beta-phenethylamine</synonym>
    <synonym>3,4-Dimethoxy-phenethylamine</synonym>
    <synonym>3,4-Dimethoxypheneethylamine</synonym>
    <synonym>3,4-Dimethoxyphenylethylamine(base)</synonym>
    <synonym>beta-(3,4-Dimethoxyphenyl)ethylamine</synonym>
    <synonym>DMPE</synonym>
  </synonyms>
  <chemical_formula>C10H15NO2</chemical_formula>
  <average_molecular_weight>181.2316</average_molecular_weight>
  <monisotopic_moleculate_weight>181.110278729</monisotopic_moleculate_weight>
  <iupac_name>2-(3,4-dimethoxyphenyl)ethan-1-amine</iupac_name>
  <traditional_iupac>dimethoxyphenylethylamine</traditional_iupac>
  <cas_registry_number>120-20-7</cas_registry_number>
  <smiles>COC1=C(OC)C=C(CCN)C=C1</smiles>
  <inchi>InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3</inchi>
  <inchikey>ANOUKFYBOAKOIR-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.</description>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Methoxybenzenes</sub_class>
    <direct_parent>Dimethoxybenzenes</direct_parent>
    <alternative_parents>
      <alternative_parent>2-arylethylamines</alternative_parent>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Anisoles</alternative_parent>
      <alternative_parent>Aralkylamines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monoalkylamines</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Phenethylamines</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>2-arylethylamine</substituent>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Amine</substituent>
      <substituent>Anisole</substituent>
      <substituent>Aralkylamine</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Dimethoxybenzene</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>O-dimethoxybenzene</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Phenethylamine</substituent>
      <substituent>Phenol ether</substituent>
      <substituent>Phenoxy compound</substituent>
      <substituent>Primary aliphatic amine</substituent>
      <substituent>Primary amine</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <external_descriptors>
      <external_descriptor>alkaloid</external_descriptor>
      <external_descriptor>aromatic ether</external_descriptor>
      <external_descriptor>phenylethylamine</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state/>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.90</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.06</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>9.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-(3,4-dimethoxyphenyl)ethan-1-amine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>181.2316</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>181.110278729</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>COC1=C(OC)C=C(CCN)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H15NO2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ANOUKFYBOAKOIR-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>44.48</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>52.21</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>20.18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>number_of_rings</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>bioavailability</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rule_of_five</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>ghose_filter</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>veber_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mddr_like_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>24068</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>27375</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29045</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29841</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>102266</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>102267</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>102268</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>146036</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>319330</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>319331</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>319332</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>366406</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>366407</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>366408</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>451050</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2246611</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2431255</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2431256</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2431257</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2507680</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2507681</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2507682</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>9393</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>9394</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>9395</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <kegg_id/>
  <chemspider_id>8114</chemspider_id>
  <foodb_id>FDB111666</foodb_id>
  <pubchem_compound_id>8421</pubchem_compound_id>
  <chebi_id>136995</chebi_id>
  <pdbe_id/>
  <knapsack_id>C00042105</knapsack_id>
  <meta_cyc_id/>
  <drugbank_id/>
  <phenol_explorer_compound_id/>
  <bigg_id/>
  <wikipedia_id>3,4-dimethoxyphenethylamine</wikipedia_id>
  <metlin_id/>
  <synthesis_reference/>
  <general_references>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
