74866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 11 8 11 5 20 21 4 5 12 13 6 7 14 15 8 16 9 17 10 10 18 19 22 23 24 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 2 4.5981 3.732 3.732 4.5981 2.866 4.5981 2.866 4.5981 3.732 2 3.52 3.1215 4.8101 5.2087 2.3291 5.135 5.135 3.732 5.135 4.0611 1.38 2 2.62 -1.905 2.595 1.095 0.095 1.595 -0.405 -0.405 -1.405 -1.405 -1.905 -2.905 1.6776 0.9873 1.0124 1.7027 -0.095 -0.095 -1.715 -2.525 2.905 2.905 -2.905 -3.525 -2.905 8 8 8 8 8 8 4 4 6 7 8 9 6 7 8 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0722000000000000000000000000000000000000000300000000000000000010000001E00100000000C04C198063206804004008002204200000208002020000888800608880C262284B11B80302024D01108A80790D0B00E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxyphenyl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxyphenyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxyphenyl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxyphenyl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxyphenyl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methoxyphenyl)ethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WJBMRZAHTUFBGE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 151.099714038 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H13NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 151.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)CCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)CCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 151.099714038 11 0 0 0 0 0 0 0 1 -1