69646101 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 17 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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 5 7 12 4 5 6 18 9 10 19 20 21 8 11 8 22 23 24 25 26 27 28 29 30 13 14 31 32 33 15 34 16 35 17 36 17 37 1 1 1 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 2 1 2 1 1 1 3 4 6 5 18 2 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 4.5981 4.5981 3.732 2.866 3.732 4.5981 5.4641 5.4641 2 2.866 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 3.732 2.866 3.1215 3.52 5.6762 6.0747 6.001 1.69 1.4631 2.31 3.486 2.866 2.246 3.9781 4.5981 5.2181 3.1951 6.001 3.1951 6.001 3.5 -2.5 -1 -0.5 -2 -0.5 -2 -1 -1 0.5 0.5 -3.5 1 1 2 2 2.5 -0.38 -1.12 -1.8923 -2.5826 -2.5826 -1.8923 -0.69 -0.4631 -1.31 -1.5369 0.5 1.12 0.5 -3.5 -4.12 -3.5 0.69 0.69 2.31 2.31 5 8 8 8 8 8 8 3 11 11 13 14 15 16 4 13 14 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 277 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0720000040000000000000000000000000000000000304000000000000000010000001C02000000000D02C118243200830000008002204200008200002005000888000802880820228193108420002080008888071080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-4-(4-chlorophenyl)-3-isopropyl-1-methyl-3,6-dihydro-2H-pyridine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-4-(4-chlorophenyl)-1-methyl-3-propan-2-yl-3,6-dihydro-2H-pyridine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>)-4-(4-chlorophenyl)-1-methyl-3-propan-2-yl-3,6-dihydro-2<I>H</I>-pyridine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-4-(4-chlorophenyl)-1-methyl-3-propan-2-yl-3,6-dihydro-2H-pyridine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-4-(4-chlorophenyl)-1-methyl-3-propan-2-yl-3,6-dihydro-2H-pyridine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-4-(4-chlorophenyl)-3-isopropyl-1-methyl-3,6-dihydro-2H-pyridine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H20ClN/c1-11(2)15-10-17(3)9-8-14(15)12-4-6-13(16)7-5-12/h4-8,11,15H,9-10H2,1-3H3/t15-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VJMPUDDOPFVHJY-HNNXBMFYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.1284273 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H20ClN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.78 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1CN(CC=C1C2=CC=C(C=C2)Cl)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)[C@@H]1CN(CC=C1C2=CC=C(C=C2)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 3.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.1284273 17 1 1 0 0 0 0 0 1 -1