57230783 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 46 47 48 17 7 6 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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 20 18 13 19 20 4 5 6 21 10 11 22 7 23 24 8 25 26 9 27 28 9 29 30 31 32 12 33 34 14 15 13 35 36 37 38 16 39 17 40 18 41 18 42 43 44 45 46 47 48 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 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 4 3 10 11 22 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 46 47 48 4.5981 2.866 5.4641 4.5981 6.3301 5.4641 7.1962 6.3301 7.1962 3.732 4.5981 3.732 2.866 5.4641 3.732 5.4641 3.732 4.5981 2 3.732 5.4641 4.5981 5.9316 6.7287 5.252 4.8535 7.4082 7.8067 6.7287 5.9316 7.8067 7.4082 3.1215 3.52 4.3426 3.9441 2.2554 2.654 6.001 3.1951 6.001 3.1951 2.31 1.4631 1.69 4.042 4.269 3.422 -3.75 3.25 0.75 0.25 0.25 1.75 0.75 2.25 1.75 0.75 -0.75 1.75 2.25 -1.25 -1.25 -2.25 -2.25 -2.75 3.75 3.75 0.13 0.87 -0.2249 -0.2249 2.3326 1.6423 0.1674 0.8577 2.725 2.725 1.6423 2.3326 0.8577 0.1674 1.6423 2.3326 2.3577 1.6674 -0.94 -0.94 -2.56 -2.56 4.2869 4.06 3.2131 3.2131 4.06 4.2869 3 8 8 8 8 8 8 4 11 11 14 15 16 17 10 14 15 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 252 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A0000040000000000000000000000000000000000306000000000000000010000001C02000000000D02C118243200830000008002204200000200002005000888000802880820228193108420002080000888071080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-chlorophenyl)-4-cyclohexyl-N,N-dimethyl-butan-1-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-chlorophenyl)-4-cyclohexyl-N,N-dimethyl-1-butanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-chlorophenyl)-4-cyclohexyl-<I>N</I>,<I>N</I>-dimethylbutan-1-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-chlorophenyl)-4-cyclohexyl-N,N-dimethylbutan-1-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-chlorophenyl)-4-cyclohexyl-N,N-dimethyl-butan-1-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(4-chlorophenyl)-4-cyclohexyl-butyl]-dimethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H28ClN/c1-20(2)14-6-9-18(15-7-4-3-5-8-15)16-10-12-17(19)13-11-16/h10-13,15,18H,3-9,14H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IBNKIXKUCAFGQS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.1910276 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H28ClN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCCC(C1CCCCC1)C2=CC=C(C=C2)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCCC(C1CCCCC1)C2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 3.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.1910276 20 1 0 1 0 0 0 0 1 -1