56793684 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 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 6 9 16 5 7 17 8 18 19 10 20 21 22 23 24 11 12 25 26 27 16 28 29 13 30 14 31 15 32 15 33 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 4 2 5 7 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 31 32 33 2.866 3.732 6.3301 3.732 2.866 4.5981 4.5981 2.866 2.866 4.5981 3.732 2 3.732 2 2.866 5.4641 4.269 2.654 2.2554 4.8101 5.2087 4.2881 5.135 4.9081 3.176 2.3291 2.556 4.386 3.9875 4.269 1.4631 4.269 1.4631 -4 1.5 4 0.5 0 2 0 -1 2 3 -1.5 -1.5 -2.5 -2.5 -3 3.5 0.81 0.5826 -0.1077 1.4174 2.1077 -0.5369 -0.31 0.5369 2.5369 2.31 1.4631 3.5826 2.8923 -1.19 -1.19 -2.81 -2.81 3 8 8 8 8 8 8 4 8 8 11 12 13 14 7 11 12 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 238 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 00000371E0730000040000000000000000000000000000000000300000000000000000010000001C02000000000C2AC1182432008300000090062042000002000020050008880008028808A0228193118420002080008888071080800E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(4-chlorophenyl)-1-methyl-ethyl]-methyl-amino]propanenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[1-(4-chlorophenyl)propan-2-yl-methylamino]propanenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[1-(4-chlorophenyl)propan-2-yl-methylamino]propanenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[1-(4-chlorophenyl)propan-2-yl-methylamino]propanenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[1-(4-chlorophenyl)propan-2-yl-methyl-amino]propanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(4-chlorophenyl)-1-methyl-ethyl]-methyl-amino]propionitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H17ClN2/c1-11(16(2)9-3-8-15)10-12-4-6-13(14)7-5-12/h4-7,11H,3,9-10H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ODMLSGNOHYSANR-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 CC(CC1=CC=C(C=C1)Cl)N(C)CCC#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC1=CC=C(C=C1)Cl)N(C)CCC#N 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