1.0 2016-10-03 18:35:23 UTC 2020-06-04 20:04:08 UTC BMDB0012275 BMDB12275 Phenylethylamine Phenylethylamine, also known as beta-phenethylamine or 2-phenyl-ethanamine, belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Phenylethylamine is possibly soluble (in water) and a very strong basic compound (based on its pKa). Phenylethylamine exists in all living species, ranging from bacteria to humans. Benzeneethanamine beta-Aminoethylbenzene beta-Phenethylamine beta-Phenylethylamine Phenethylamine 2-Phenylethylamine b-Aminoethylbenzene Β-aminoethylbenzene b-Phenethylamine Β-phenethylamine b-Phenylethylamine Β-phenylethylamine (2-Aminoethyl)benzene (2-Aminoethyl)polystyrene 1-amino-2-Phenylethane 1-Phenethylamine 1-Phenyl-2-amino-athan 1-Phenyl-2-aminoethane 1TNJ 1Utm 1Uto 2-amino-1-Phenylethane 2-amino-Fenylethan 2-Fenylethylamin 2-Phenethylamine 2-Phenyl-ethanamine 2-Phenylethanamine 2-Phenylethanamine (acd/name 4.0) 2-Phenylethylamine (acd/name 4.0) b-Phenylaethylamin Benzeneethanamine hydrochloride beta Phenethylamine beta-Phenylaethylamin Omega-phenylethylamine PEA Phenethylamine hydrochloride Polystyrene a-NH2 Phenethylamine hydrobromide Phenethylamine tosylate Phenethylamine conjugate acid Phenethylamine sulfate Phenethylamine, monolithium salt 2-Phenylethylammonium chloride Phenethylamine sulfate (2:1) Phenethylamine, 15N-labeled CPD Phenethylamine mesylate Phenethylamine perchlorate Phenethylamine, beta-(14)C-labeled CPD Diphenethylamine sulfate C8H11N 121.1796 121.089149357 2-phenylethan-1-amine 2-phenylethylamine 64-04-0 NCCC1=CC=CC=C1 InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 BHHGXPLMPWCGHP-UHFFFAOYSA-N belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Phenethylamines 2-arylethylamines Aralkylamines Hydrocarbon derivatives Monoalkylamines Organopnictogen compounds 2-arylethylamine Amine Aralkylamine Aromatic homomonocyclic compound Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound Phenethylamine Primary aliphatic amine Primary amine Aromatic homomonocyclic compounds Biogenic amines alkaloid aralkylamine phenylethylamine Solid logp 1.41 ALOGPS logs -1.74 ALOGPS logp 1.39 ChemAxon pka_strongest_basic 9.79 ChemAxon iupac 2-phenylethan-1-amine ChemAxon average_mass 121.1796 ChemAxon mono_mass 121.089149357 ChemAxon smiles NCCC1=CC=CC=C1 ChemAxon formula C8H11N ChemAxon inchi InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 ChemAxon inchikey BHHGXPLMPWCGHP-UHFFFAOYSA-N ChemAxon polar_surface_area 26.02 ChemAxon refractivity 39.29 ChemAxon polarizability 14.35 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 1 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::EiMs 1837 Specdb::NmrOneD 3950 Specdb::NmrOneD 4232 Specdb::NmrOneD 5052 Specdb::NmrOneD 5053 Specdb::NmrOneD 96898 Specdb::NmrOneD 96899 Specdb::NmrOneD 96900 Specdb::NmrOneD 96901 Specdb::NmrOneD 96902 Specdb::NmrOneD 96903 Specdb::NmrOneD 96904 Specdb::NmrOneD 96905 Specdb::NmrOneD 96906 Specdb::NmrOneD 96907 Specdb::NmrOneD 96908 Specdb::NmrOneD 96909 Specdb::NmrOneD 96910 Specdb::NmrOneD 96911 Specdb::NmrOneD 96912 Specdb::NmrOneD 96913 Specdb::NmrOneD 96914 Specdb::NmrOneD 96915 Specdb::NmrOneD 96916 Specdb::NmrOneD 96917 Specdb::CMs 1044 Specdb::CMs 1248 Specdb::CMs 3027 Specdb::CMs 27376 Specdb::CMs 28073 Specdb::CMs 28122 Specdb::CMs 29046 Specdb::CMs 29532 Specdb::CMs 31563 Specdb::CMs 31564 Specdb::CMs 32178 Specdb::CMs 146217 Specdb::MsIr 2750 Specdb::MsIr 2751 Specdb::MsIr 2752 Specdb::MsMs 20336 Specdb::MsMs 20337 Specdb::MsMs 20338 Specdb::MsMs 21887 Specdb::MsMs 21888 Specdb::MsMs 21889 Specdb::MsMs 441452 Specdb::MsMs 446752 Specdb::MsMs 446753 Specdb::MsMs 446754 Specdb::MsMs 446755 Specdb::MsMs 446756 Specdb::MsMs 446807 Specdb::MsMs 446808 Specdb::MsMs 446809 Specdb::MsMs 446810 Specdb::MsMs 446811 Specdb::MsMs 448397 Specdb::MsMs 448398 Specdb::MsMs 448399 Specdb::MsMs 448400 Specdb::MsMs 448401 Specdb::MsMs 448402 Specdb::MsMs 448403 Specdb::MsMs 448404 Milk Raw milk, by GC-TOF/MS Sun HZ, Shi K, Wu XH, Xue MY, Wei ZH, Liu JX, Liu HY: Lactation-related metabolic mechanism investigated based on mammary gland metabolomics and 4 biofluids' metabolomics relationships in dairy cows. BMC Genomics. 2017 Dec 2;18(1):936. doi: 10.1186/s12864-017-4314-1. 29197344 Ruminal Fluid 20.2 +/- 6.0 uM Samples have been collected from 8 healthy primiparous Holstein cow, no barley grains in diet. Metabolite measured DFI-MS/MS. Fozia Saleem, Souhaila Bouatra, An Chi Guo, Nikolaos Psychogios, Rupasri Mandal, Suzanna M. Dunn, Burim N. Ametaj, David S. Wishart. The Bovine Ruminal Fluid Metabolome. Metabolomics (2013) 9:360–378. Ruminal Fluid 20.2 +/- 5.97 uM Fozia Saleem, Souhaila Bouatra, An Chi Guo, Nikolaos Psychogios, Rupasri Mandal, Suzanna M. Dunn, Burim N. Ametaj, David S. Wishart. The Bovine Ruminal Fluid Metabolome. Metabolomics (2013) 9:360–378. Ruminal Fluid 16.7 +/- 8.9 uM Bailey SR, Rycroft A, Elliott J: Production of amines in equine cecal contents in an in vitro model of carbohydrate overload. J Anim Sci. 2002 Oct;80(10):2656-62. 12413088 FDB010580 13856352 C05332 1001 DB04325 18397 C00001426 PHENYLETHYLAMINE 2-phenylethylamine Sun HZ, Shi K, Wu XH, Xue MY, Wei ZH, Liu JX, Liu HY: Lactation-related metabolic mechanism investigated based on mammary gland metabolomics and 4 biofluids' metabolomics relationships in dairy cows. BMC Genomics. 2017 Dec 2;18(1):936. doi: 10.1186/s12864-017-4314-1. 29197344