20111735 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 17 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 1 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 47 48 11 16 17 12 18 19 13 8 9 10 13 11 23 24 12 25 26 14 15 27 28 29 30 20 31 21 32 33 34 35 36 37 38 39 40 41 42 43 44 22 45 22 46 1 1 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 45 46 47 48 2 7.5369 7.5369 2.866 4.5 0 2 2 3 2 2.866 3.5 1 2.866 1.134 2 3.732 5 5 2.866 1.134 2 1.788 1.3894 2.8923 3.5826 3.0781 3.4766 3.6077 2.9174 3.403 0.597 2.31 1.4631 1.69 4.042 4.269 3.422 5.5369 5.31 4.4631 4.4631 5.31 5.5369 3.403 0.597 8.5369 8.5369 0 2.2685 4.7685 6.5 4.866 4 4 5 4 3 5.5 4.866 4 2.5 2.5 7 7 5.732 4 1.5 1.5 1 5.5826 4.8923 3.3894 3.788 4.9174 5.6077 5.4766 5.0781 2.81 2.81 7.5369 7.31 6.4631 6.4631 7.31 7.5369 5.422 6.269 6.042 3.69 3.4631 4.31 1.19 1.19 2.2685 4.7685 8 8 8 8 8 8 10 10 14 15 20 21 14 15 20 21 22 22 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 2 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 00000371E07B0000060000000000000000000000000000000000300000000000000000010000001C02000000000E02C1182432008300000090062042000002000020050008880008028808A02281931084200020800008880F1080C00F84000000000000000800000000000000000000000000 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;dihydrochloride 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;dihydrochloride 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;dihydrochloride 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;dihydrochloride 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;dihydrochloride 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;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H24ClN3.2ClH/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;2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TUPSQGYFUJKWQQ-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.119231 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H26Cl3N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.8 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.Cl.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.Cl.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 2021.10.14 365.119231 22 0 0 0 0 0 0 0 3 -1