31041 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 40 41 42 43 44 45 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 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 11 16 17 3 4 5 19 9 10 20 6 21 22 7 23 24 8 25 26 8 27 28 29 30 11 31 32 12 13 33 34 14 35 15 36 18 37 18 38 39 40 41 42 43 44 45 1 1 1 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 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 3 2 9 10 20 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 40 41 42 43 44 45 2.866 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 3.732 5.4641 3.732 6.3301 5.4641 7.1962 6.3301 2.866 2 7.1962 5.135 4.5981 3.52 3.1215 6.0747 5.6762 3.1215 3.52 5.6762 6.0747 4.1996 4.9966 3.1215 3.52 4.3426 3.9441 6.3301 4.9272 7.7331 6.3301 3.486 2.866 2.246 1.69 1.4631 2.31 7.7331 2 -1 0 -1.5 -1.5 -2.5 -2.5 -3 0.5 0.5 1.5 0 1.5 0.5 2 3 1.5 1.5 -0.69 0.62 -0.9174 -1.6077 -1.6077 -0.9174 -2.3923 -3.0826 -3.0826 -2.3923 -3.475 -3.475 0.6077 -0.0826 1.3923 2.0826 -0.62 1.81 0.19 2.62 3 3.62 3 2.0369 1.19 0.9631 1.81 3 8 8 8 8 8 8 3 10 10 12 13 14 15 9 12 13 14 15 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 212 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 00000371E07A0000000000000000000000000000000000000000306000000000000000010000001C00000000000D00C118043200830000008002204200000200002000000888000800880820228091108420002080000888071080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclohexyl-N,N-dimethyl-3-phenyl-propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclohexyl-N,N-dimethyl-3-phenyl-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclohexyl-<I>N</I>,<I>N</I>-dimethyl-3-phenylpropan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclohexyl-N,N-dimethyl-3-phenylpropan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclohexyl-N,N-dimethyl-3-phenyl-propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-cyclohexyl-3-phenyl-propyl)-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H27N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AJDSHXKJJDQZCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.214349865 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H27N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCC(C1CCCCC1)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCC(C1CCCCC1)C2=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 2021.10.14 245.214349865 18 1 0 1 0 0 0 0 1 -1