7504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 3 16 17 3 4 5 9 10 6 11 7 12 8 13 8 14 15 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3.732 2.866 2.866 2 3.732 2 3.732 2.866 2.654 2.2554 1.4631 4.269 1.4631 4.269 2.866 3.732 4.269 1.44 -0.06 0.94 -0.56 -0.56 -1.56 -1.56 -2.06 1.5226 0.8323 -0.25 -0.25 -1.87 -1.87 -2.68 2.06 1.13 8 8 8 8 8 8 2 2 4 5 6 7 4 5 6 7 8 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0620000000000000000000000000000000000000000300000000000000000010000001C00100000000C00C118043000804000008002204200008200002000000888800004880820228091118020006080000888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenylmethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenylmethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenylmethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenylmethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenylmethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WGQKYBSKWIADBV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 107.073499291 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H9N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 107.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 107.073499291 8 0 0 0 0 0 0 0 1 -1