20544184 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 17 7 7 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 2 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 4 8 9 12 5 7 16 6 12 17 10 11 18 19 20 21 22 23 24 25 26 13 27 14 28 15 29 15 30 1 1 1 1 3 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 4 2 5 7 16 3 1 5 4 6 12 17 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 3.732 4.5981 2 4.5981 3.732 3.732 5.4641 5.4641 3.732 4.5981 2.866 2.866 4.5981 2.866 3.732 5.135 3.732 5.1541 6.001 5.7741 5.7741 6.001 5.1541 4.042 3.1951 3.422 5.135 2.3291 5.135 2.3291 -3 2.5 2 1.5 1 0 1 3 3 -0.5 -0.5 1.5 -1.5 -1.5 -2 1.81 1.62 0.4631 0.69 1.5369 2.4631 3.31 3.5369 3.5369 3.31 2.4631 -0.19 -0.19 -1.81 -1.81 3 3 8 8 8 8 8 8 4 5 6 6 10 11 13 14 7 12 10 11 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 235 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0730000040000000000000000000000000000000000300000000000000000010000001C02000000000D2AC1182432008300000090062042000002000020050008880008028808A02281931184200020800008880F1080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-3-(dimethylamino)butanenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-3-(dimethylamino)butanenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-3-(dimethylamino)butanenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-3-(dimethylamino)butanenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-3-(dimethylamino)butanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-3-(dimethylamino)butyronitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H15ClN2/c1-9(15(2)3)12(8-14)10-4-6-11(13)7-5-10/h4-7,9,12H,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DDBUPHFRMAGCEG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.0923762 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H15ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.71 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(C#N)C1=CC=C(C=C1)Cl)N(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(C#N)C1=CC=C(C=C1)Cl)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 27 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.0923762 15 2 0 2 0 0 0 0 1 -1