26895 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 17 7 7 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 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 8 14 15 11 5 6 7 11 9 10 19 8 20 21 12 13 22 23 24 25 26 27 28 29 16 30 17 31 32 33 34 35 36 37 18 38 18 39 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 4 5 6 7 11 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 4 6.5 2 4 4 5 4 5.5 4.866 3.134 3 4.866 3.134 7 7 4.866 3.134 4 4 4.8923 5.5826 5.6077 4.9174 5.176 5.403 4.556 3.444 2.597 2.824 5.403 2.597 7.5369 7.31 6.4631 6.4631 7.31 7.5369 5.403 2.597 -2.866 2 1.134 1.134 2.134 1.134 0.134 2 2.634 2.634 1.134 -0.366 -0.366 2.866 1.134 -1.366 -1.366 -1.866 2.754 0.5234 0.9219 2.6106 2.212 2.097 2.944 3.1709 3.1709 2.944 2.097 -0.056 -0.056 2.556 3.403 3.176 0.824 0.597 1.444 -1.676 -1.676 3 8 8 8 8 8 8 4 7 7 12 13 16 17 6 12 13 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 297 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E0730000040000000000000000000000000000000000300000000000000000010000001C02000000000F02C1182432008300000090062042000002000020050008880008028808A02281931084200020800008880F1080C00F84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methyl-butanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methylbutanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methylbutanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methylbutanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methyl-butanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methyl-butyronitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H21ClN2/c1-12(2)15(11-17,9-10-18(3)4)13-5-7-14(16)8-6-13/h5-8,12H,9-10H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GDQFGXLOZMECLM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.1393264 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H21ClN2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.79 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(CCN(C)C)(C#N)C1=CC=C(C=C1)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(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 27 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.1393264 18 1 0 1 0 0 0 0 1 -1