20111736 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 17 7 7 7 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 2 2 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 9 14 15 10 16 17 11 6 7 8 11 9 21 22 10 23 24 12 13 25 26 27 28 18 29 19 30 31 32 33 34 35 36 37 38 39 40 41 42 20 43 20 44 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 4 4.866 6.5 2 4 4 5 4 4.866 5.5 3 3.134 4.866 4 5.732 7 7 3.134 4.866 4 3.788 3.3894 4.8923 5.5826 5.0781 5.4766 5.6077 4.9174 2.597 5.403 4.31 3.4631 3.69 6.042 6.269 5.422 7.5369 7.31 6.4631 6.4631 7.31 7.5369 2.597 5.403 -3.5 3 1.366 0.5 0.5 1.5 0.5 -0.5 2 1.366 0.5 -1 -1 3.5 3.5 2.232 0.5 -2 -2 -2.5 2.0826 1.3923 -0.1106 0.2879 1.4174 2.1077 1.9766 1.5781 -0.69 -0.69 4.0369 3.81 2.9631 2.9631 3.81 4.0369 1.922 2.769 2.542 0.19 -0.0369 0.81 -2.31 -2.31 8 8 8 8 8 8 8 8 12 13 18 19 12 13 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 312 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B0000040000000000000000000000000000000000300000000000000000010000001C02000000000E02C1182432008300000090062042000002000020050008880008028808A02281931084200020800008880F1080C00F84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butyronitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H24ClN3/c1-19(2)11-9-16(13-18,10-12-20(3)4)14-5-7-15(17)8-6-14/h5-8H,9-12H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WHQXETBOFLTSJG-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 2021.10.14 293.1658755 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H24ClN3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.83 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCC(CCN(C)C)(C#N)C1=CC=C(C=C1)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCC(CCN(C)C)(C#N)C1=CC=C(C=C1)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.1658755 20 0 0 0 0 0 0 0 1 -1