1001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 4 19 20 3 4 10 11 5 6 12 13 7 14 8 15 9 16 9 17 18 1 1 1 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 18 19 20 3.732 2.866 2.866 3.732 2 3.732 2 3.732 2.866 2.654 2.2554 3.9441 4.3426 1.4631 4.269 1.4631 4.269 2.866 4.269 3.1951 2.095 0.595 -0.405 1.095 -0.905 -0.905 -1.905 -1.905 -2.405 1.1776 0.4873 0.5124 1.2027 -0.595 -0.595 -2.215 -2.215 -3.025 2.405 2.405 8 8 8 8 8 8 3 3 5 6 7 8 5 6 7 8 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0720000000000000000000000000000000000000000300000000000000000010000001C00100000000C00C118043000804000008002204200000200002000000888800000880820228091118020002090000888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenylethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenylethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BHHGXPLMPWCGHP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 121.089149355 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H11N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 121.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCN 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 2021.10.14 121.089149355 9 0 0 0 0 0 0 0 1 1