66767376 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 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 7 14 15 4 5 8 19 7 20 21 6 13 9 10 22 23 24 11 12 25 26 27 28 29 30 16 31 17 32 33 34 35 36 37 38 39 40 18 41 18 42 1 1 1 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 8 19 1 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 4.5981 2.866 4.5981 3.732 5.4641 5.4641 3.732 4.5981 6.3301 4.5981 5.4641 3.732 6.3301 2.866 2 5.4641 3.732 4.5981 4.5981 3.1215 3.52 5.4641 4.3426 3.9441 6.6401 6.8671 6.0201 4.9081 4.0611 4.2881 6.001 3.1951 6.3301 6.8671 3.486 2.866 2.246 1.69 1.4631 2.31 6.001 3.1951 -3.5 2.5 0.5 1 1 2 2 -0.5 2.5 2.5 -1 -1 0.5 3.5 2 -2 -2 -2.5 1.12 1.1077 0.4174 2.62 1.8923 2.5826 1.9631 2.81 3.0369 3.0369 2.81 1.9631 -0.69 -0.69 -0.12 0.81 3.5 4.12 3.5 2.5369 1.69 1.4631 -2.31 -2.31 5 8 8 8 8 8 8 3 8 8 11 12 16 17 4 11 12 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 252 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 00000371E07A0000040000000000000000000000000000000000300000000000000000010000001C02000000000D02C118243200830000008002204200000200002005000888000802880820228193108420002080000888071080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-(4-chlorophenyl)-N,N,5-trimethyl-4-methylene-hexan-1-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-(4-chlorophenyl)-N,N,5-trimethyl-4-methylene-1-hexanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>)-3-(4-chlorophenyl)-<I>N</I>,<I>N</I>,5-trimethyl-4-methylidenehexan-1-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-(4-chlorophenyl)-N,N,5-trimethyl-4-methylidenehexan-1-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-(4-chlorophenyl)-N,N,5-trimethyl-4-methylidene-hexan-1-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3S)-3-(4-chlorophenyl)-4-isopropyl-pent-4-enyl]-dimethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H24ClN/c1-12(2)13(3)16(10-11-18(4)5)14-6-8-15(17)9-7-14/h6-9,12,16H,3,10-11H2,1-2,4-5H3/t16-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BVTRAUFNSUJAMH-INIZCTEOSA-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 CC(C)C(=C)C(CCN(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@H](CCN(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 2021.05.07 265.1597275 18 1 1 0 0 0 0 0 1 -1