58458209 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 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 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 5 13 14 4 5 7 18 6 12 19 20 8 9 21 10 11 22 23 24 25 26 27 15 28 16 29 30 31 32 33 34 35 36 37 17 38 17 39 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 3 4 5 7 18 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 4.5981 2.866 4.5981 5.4641 3.732 5.4641 4.5981 6.3301 4.5981 5.4641 3.732 6.3301 2 2.866 5.4641 3.732 4.5981 4.5981 4.1306 3.3335 5.4641 6.6401 6.8671 6.0201 4.9081 4.0611 4.2881 6.001 3.1951 6.3301 6.8671 2.31 1.4631 1.69 2.246 2.866 3.486 6.001 3.1951 -3 1 1 1.5 1.5 2.5 0 3 3 -0.5 -0.5 1 1.5 0 -1.5 -1.5 -2 1.62 1.975 1.975 3.12 2.4631 3.31 3.5369 3.5369 3.31 2.4631 -0.19 -0.19 0.38 1.31 2.0369 1.81 0.9631 0 -0.62 0 -1.81 -1.81 3 8 8 8 8 8 8 3 7 7 10 11 15 16 5 10 11 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 239 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0720000040000000000000000000000000000000000300000000000000000010000001C02000000000D02C118243200830000008002204200000200002005000888000802880820228193118420002080000888071080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-N,N,4-trimethyl-3-methylene-pentan-1-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-N,N,4-trimethyl-3-methylene-1-pentanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-<I>N</I>,<I>N</I>,4-trimethyl-3-methylidenepentan-1-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-N,N,4-trimethyl-3-methylidenepentan-1-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-N,N,4-trimethyl-3-methylidene-pentan-1-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(4-chlorophenyl)-3-isopropyl-but-3-enyl]-dimethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H22ClN/c1-11(2)12(3)15(10-17(4)5)13-6-8-14(16)9-7-13/h6-9,11,15H,3,10H2,1-2,4-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZPNPYENBKCOGDF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 251.1440774 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H22ClN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 251.79 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=C)C(CN(C)C)C1=CC=C(C=C1)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=C)C(CN(C)C)C1=CC=C(C=C1)Cl 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 2021.05.07 251.1440774 17 1 0 1 0 0 0 0 1 -1