31160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 6 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 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 20 21 3 4 12 13 6 14 5 15 16 7 8 17 18 19 9 22 10 23 11 24 11 25 26 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 2 6 14 3 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 25 26 4.5981 3.732 3.732 2.866 2.866 2.866 2 3.732 2 3.732 2.866 3.9441 4.3426 3.732 2.654 2.2554 3.176 2.3291 2.556 4.5981 5.135 1.4631 4.269 1.4631 4.269 2.866 2.19 0.69 1.69 0.19 -0.81 2.19 -1.31 -1.31 -2.31 -2.31 -2.81 0.1074 0.7977 2.31 0.7726 0.0823 2.7269 2.5 1.6531 2.81 1.88 -1 -1 -2.62 -2.62 -3.43 3 8 8 8 8 8 8 3 5 5 7 8 9 10 1 7 8 9 10 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95 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 00000371C0720000000000000000000000000000000000000000300000000000000000010000001C00100000000C28C118043200804000008002204200000200002000000888800000880820228091108020002090000888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenylbutan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenyl-2-butanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenylbutan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenylbutan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenylbutan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methyl-3-phenyl-propyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WECUIGDEWBNQJJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 149.120449483 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H15N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 149.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCC1=CC=CC=C1)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCC1=CC=CC=C1)N 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 2021.10.14 149.120449483 11 1 0 1 0 0 0 0 1 -1