14304725 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 17 7 7 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 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 7 11 12 13 5 6 17 18 7 19 20 8 13 21 22 23 9 10 14 24 15 25 26 27 28 29 30 31 16 32 16 33 1 1 1 1 3 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 6 4 8 13 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 3.732 5.4641 2 4.5981 4.5981 3.732 5.4641 3.732 4.5981 2.866 6.3301 4.5981 2.866 4.5981 2.866 3.732 4.8101 5.2087 4.386 3.9875 3.732 5.6762 6.0747 5.135 2.3291 6.6401 6.8671 6.0201 4.9081 4.0611 4.2881 5.135 2.3291 -3.75 3.25 1.25 0.75 1.75 0.25 2.25 -0.75 -1.25 -1.25 3.75 3.75 0.75 -2.25 -2.25 -2.75 0.1674 0.8577 2.3326 1.6423 0.87 1.6674 2.3577 -0.94 -0.94 3.2131 4.06 4.2869 4.2869 4.06 3.2131 -2.56 -2.56 3 8 8 8 8 8 8 6 8 8 9 10 14 15 4 9 10 14 15 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 236 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0730000040000000000000000000000000000000000300000000000000000010000001C02000000000D02C1182432008300000090062042000002000020050008880008028808A02281931084200020800008880F1080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-5-(dimethylamino)pentanenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-5-(dimethylamino)pentanenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-5-(dimethylamino)pentanenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-5-(dimethylamino)pentanenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-5-(dimethylamino)pentanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-5-(dimethylamino)valeronitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H17ClN2/c1-16(2)9-3-4-12(10-15)11-5-7-13(14)8-6-11/h5-8,12H,3-4,9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MMRNOCJQVZUBGW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.1080262 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H17ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.74 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCCC(C#N)C1=CC=C(C=C1)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCCC(C#N)C1=CC=C(C=C1)Cl 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 2021.05.07 236.1080262 16 1 0 1 0 0 0 0 1 -1