213536 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 27 28 29 30 31 32 7 6 6 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 4 18 3 5 14 6 15 16 7 8 17 19 20 21 9 10 22 23 24 25 26 27 11 28 12 29 13 30 13 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 3 5 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 27 28 29 30 31 32 3.732 3.732 2.866 4.5981 4.5981 2.866 4.5981 5.4641 2 3.732 2 3.732 2.866 4.269 2.654 2.2554 4.5981 3.1951 4.2881 5.135 4.9081 5.2181 4.5981 3.9781 5.1541 6.001 5.7741 1.4631 4.269 1.4631 4.269 2.866 1.5 0.5 0 2 0 -1 3 1.5 -1.5 -1.5 -2.5 -2.5 -3 0.81 0.5826 -0.1077 1.38 1.81 -0.5369 -0.31 0.5369 3 3.62 3 0.9631 1.19 2.0369 -1.19 -1.19 -2.81 -2.81 -3.62 3 8 8 8 8 8 8 2 6 6 9 10 11 12 5 9 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 125 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0720000000000000000000000000000000000000000300000000000000000010000001C00100000000C28C11804320082C000008002204200000200002000000888800800880820228091118420002090008888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-isopropyl-1-phenyl-propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenyl-N-propan-2-yl-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenyl-<I>N</I>-propan-2-ylpropan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenyl-N-propan-2-ylpropan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenyl-N-propan-2-yl-propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropyl-(1-methyl-2-phenyl-ethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H19N/c1-10(2)13-11(3)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PJXXJRMRHFYMEY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.151749610 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H19N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NC(C)CC1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NC(C)CC1=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 2021.10.14 177.151749610 13 1 0 1 0 0 0 0 1 -1