1.0 2016-10-03 18:34:53 UTC 2020-04-22 15:49:16 UTC BMDB0012246 BMDB12246 Kynuramine Diaminopropiophenone 3-amino-1-(2-Aminophenyl)-1-propanone 2,3 Diaminopropiophenone 2,3-Diaminopropiophenone C9H12N2O 164.2044 164.094963016 3-amino-1-(2-aminophenyl)propan-1-one 3-amino-1-(2-aminophenyl)propan-1-one 363-36-0 NCCC(=O)C1=C(N)C=CC=C1 InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2 QLPVTIQQFGWSQQ-UHFFFAOYSA-N belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones Aniline and substituted anilines Aryl alkyl ketones Benzoyl derivatives Beta-amino ketones Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Vinylogous amides Alkyl-phenylketone Amine Aniline or substituted anilines Aromatic homomonocyclic compound Aryl alkyl ketone Benzenoid Benzoyl Beta-aminoketone Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organonitrogen compound Organopnictogen compound Primary aliphatic amine Primary amine Vinylogous amide Aromatic homomonocyclic compounds aromatic ketone primary amino compound substituted aniline Solid logp -0.00 ALOGPS logs -1.76 ALOGPS logp 0.66 ChemAxon pka_strongest_acidic 15.94 ChemAxon pka_strongest_basic 9.51 ChemAxon iupac 3-amino-1-(2-aminophenyl)propan-1-one ChemAxon average_mass 164.2044 ChemAxon mono_mass 164.094963016 ChemAxon smiles NCCC(=O)C1=C(N)C=CC=C1 ChemAxon formula C9H12N2O ChemAxon inchi InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2 ChemAxon inchikey QLPVTIQQFGWSQQ-UHFFFAOYSA-N ChemAxon polar_surface_area 69.11 ChemAxon refractivity 49.22 ChemAxon polarizability 17.77 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 21717 Specdb::CMs 154857 Specdb::MsMs 314287 Specdb::MsMs 314288 Specdb::MsMs 314289 Specdb::MsMs 360016 Specdb::MsMs 360017 Specdb::MsMs 360018 Specdb::MsMs 2695443 Specdb::MsMs 2695444 Specdb::MsMs 2695445 Specdb::MsMs 2986768 Specdb::MsMs 2986769 Specdb::MsMs 2986770 Specdb::MsIr 2726 Specdb::MsIr 2727 Specdb::MsIr 2728 Specdb::NmrOneD 151590 Specdb::NmrOneD 151591 Specdb::NmrOneD 151592 Specdb::NmrOneD 151593 Specdb::NmrOneD 151594 Specdb::NmrOneD 151595 Specdb::NmrOneD 151596 Specdb::NmrOneD 151597 Specdb::NmrOneD 151598 Specdb::NmrOneD 151599 Specdb::NmrOneD 151600 Specdb::NmrOneD 151601 Specdb::NmrOneD 151602 Specdb::NmrOneD 151603 Specdb::NmrOneD 151604 Specdb::NmrOneD 151605 Specdb::NmrOneD 151606 Specdb::NmrOneD 151607 Specdb::NmrOneD 151608 Specdb::NmrOneD 151609 FDB028888 9311 9692 73472 CPD-7654