58458158 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 40 41 42 17 7 6 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 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 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 4 8 11 4 5 7 19 20 21 6 14 9 10 22 12 13 15 23 24 25 26 27 28 29 30 31 32 33 16 34 17 35 36 37 38 39 40 18 41 18 42 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 3 4 5 7 19 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 40 41 42 5.4641 3.732 5.4641 4.5981 6.3301 6.3301 5.4641 2.866 7.1962 5.4641 3.732 6.3301 4.5981 7.1962 2 6.3301 4.5981 5.4641 5.4641 4.9966 4.1996 6.8671 3.2646 2.4675 7.5062 7.7331 6.8862 5.7741 4.9272 5.1541 3.112 3.732 4.352 6.8671 4.0611 7.1962 7.7331 1.69 1.4631 2.31 6.8671 4.0611 -3 1 1 1.5 1.5 2.5 0 1.5 3 3 0 -0.5 -0.5 1 1 -1.5 -1.5 -2 1.62 1.975 1.975 2.19 1.975 1.975 2.4631 3.31 3.5369 3.5369 3.31 2.4631 0 -0.62 0 -0.19 -0.19 0.38 1.31 1.5369 0.69 0.4631 -1.81 -1.81 3 8 8 8 8 8 8 3 7 7 12 13 16 17 4 12 13 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 254 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A0000040000000000000000000000000000000000300000000000000000010000001C02000000000D02C118243200830000008002204200000200002005000888000802880820228193118420002080008888071080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-N-ethyl-N,4-dimethyl-3-methylene-pentan-1-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-N-ethyl-N,4-dimethyl-3-methylene-1-pentanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-<I>N</I>-ethyl-<I>N</I>,4-dimethyl-3-methylidenepentan-1-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-N-ethyl-N,4-dimethyl-3-methylidenepentan-1-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-N-ethyl-N,4-dimethyl-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]-ethyl-methyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H24ClN/c1-6-18(5)11-16(13(4)12(2)3)14-7-9-15(17)10-8-14/h7-10,12,16H,4,6,11H2,1-3,5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KNZXEHINSMBYSZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 265.1597275 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H24ClN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 265.82 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(C)CC(C1=CC=C(C=C1)Cl)C(=C)C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(C)CC(C1=CC=C(C=C1)Cl)C(=C)C(C)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 2021.05.07 265.1597275 18 1 0 1 0 0 0 0 1 -1