2341 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 33 34 35 36 37 38 39 7 6 6 6 6 6 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 4 7 3 5 19 6 20 21 8 22 23 24 25 26 9 10 27 28 29 11 12 13 30 14 31 15 32 16 33 17 34 17 35 18 36 18 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 3 5 19 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 33 34 35 36 37 38 39 3.732 3.732 4.5981 2.866 2.866 4.5981 4.5981 2.866 5.4641 3.732 2 3.732 5.4641 3.732 2 3.732 4.5981 2.866 4.269 4.8101 5.2087 2.654 2.2554 3.176 2.3291 2.556 4.2881 5.135 4.9081 6.001 3.1951 1.4631 4.269 6.001 3.1951 1.4631 4.269 4.5981 2.866 -0.5 0.5 1 -1 1 2 -1 -2 2.5 2.5 -2.5 -2.5 3.5 3.5 -3.5 -3.5 4 -4 0.19 0.4174 1.1077 -0.4174 -1.1077 1.5369 1.31 0.4631 -1.5369 -1.31 -0.4631 2.19 2.19 -2.19 -2.19 3.81 3.81 -3.81 -3.81 4.62 -4.62 3 8 8 8 8 8 8 8 8 8 8 8 8 2 6 6 8 8 9 10 11 12 13 14 15 16 5 9 10 11 12 13 14 15 16 17 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 214 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A0000000000000000000000000000000000000000306000000000000000014000001C00000000000C28C118043200830000008002204200008200002000000888000804880820228091118420086080008888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-N-methyl-1-phenyl-propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-1-phenyl-N-(phenylmethyl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-<I>N</I>-methyl-1-phenylpropan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-N-methyl-1-phenylpropan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-1-phenyl-N-(phenylmethyl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-methyl-(1-methyl-2-phenyl-ethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YXKTVDFXDRQTKV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 239.167399674 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H21N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 239.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 239.167399674 18 1 0 1 0 0 0 0 1 -1