11503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 3 9 15 3 4 11 12 13 14 5 6 7 16 8 17 10 18 10 19 20 21 22 23 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 3.732 2.866 3.732 2.866 3.732 2 3.732 2 4.5981 2.866 2.654 2.2554 3.9441 4.3426 3.1951 4.269 1.4631 4.269 1.4631 4.9081 5.135 4.2881 2.866 2 0.5 1 -0.5 -1 -1 -2 -2 2.5 -2.5 1.0826 0.3923 0.4174 1.1077 2.31 -0.69 -0.69 -2.31 -2.31 1.9631 2.81 3.0369 -3.12 8 8 8 8 8 8 4 4 5 6 7 8 5 6 7 8 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 74.8 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0720000000000000000000000000000000000000000300000000000000000010000001C00100000000C00C11804320082C000008002204200000200002000000888800800880820228091118420002090000888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-2-phenyl-ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-2-phenylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-methyl-2-phenylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-2-phenylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-2-phenyl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl(phenethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SASNBVQSOZSTPD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.104799419 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H13N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCC1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCC1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.104799419 10 0 0 0 0 0 0 0 1 -1