5656 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 8 8 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 20 20 20 4 34 19 20 11 15 16 5 6 7 11 12 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 32 33 13 14 17 35 18 36 37 38 39 40 41 42 19 43 19 44 45 46 47 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 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 5 4 11 12 21 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 2.62 7.62 3.62 3.12 3.62 2.254 3.986 2.254 3.986 3.12 3.12 4.62 5.12 5.12 3.12 4.62 6.12 6.12 6.62 8.12 3.93 2.0419 1.6434 4.5966 4.1981 1.6434 2.0419 4.1981 4.5966 2.7215 3.5185 2.645 2.645 2 4.81 4.81 3.6569 2.81 2.5831 4.62 5.24 4.62 6.43 6.43 8.6569 8.43 7.5831 0.134 0.134 1.866 -0.7321 0.134 -1.232 -1.232 -2.232 -2.232 -2.732 1 0.134 1 -0.7321 2.732 1.866 1 -0.7321 0.134 1 0.6709 -0.6494 -1.3397 -1.3397 -0.6494 -2.1244 -2.8147 -2.8147 -2.1244 -3.207 -3.207 1.3985 0.6015 0.134 1.5369 -1.269 3.042 3.269 2.422 1.246 1.866 2.486 1.5369 -1.269 0.69 1.5369 1.31 3 8 8 8 8 8 8 5 12 12 13 14 17 18 11 13 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 279 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000000000000306000000000000000010000001E00000800000D44C198063206830006008002204200000208002020000888000E08880C262284B11B84702026C01108A80790C0F00EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-1-cyclohexanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PNVNVHUZROJLTJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.204179104 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H27NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 32.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.204179104 20 1 0 1 0 0 0 0 1 1