70966989 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 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 6 13 14 4 5 6 18 7 9 19 8 20 21 22 23 11 12 10 24 25 26 27 28 29 30 31 15 32 16 33 34 35 36 37 38 39 17 40 17 41 1 1 1 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 1 2 1 1 1 1 1 1 1 2 1 1 1 3 4 5 6 18 3 1 4 3 7 9 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 2.866 4.5981 3.732 2.866 4.5981 3.732 2.866 5.4641 2 6.3301 3.732 2 4.5981 5.4641 3.732 2 2.866 3.732 2.866 4.1996 4.9966 3.52 3.1215 5.8626 5.0656 2.31 1.4631 1.69 6.0201 6.8671 6.6401 4.269 1.4631 5.2181 4.5981 3.9781 5.1541 6.001 5.7741 4.269 1.4631 -3.5 2.5 1 0.5 0.5 2 -0.5 1 1 0.5 -1 -1 3.5 2 -2 -2 -2.5 0.38 1.12 0.0251 0.0251 2.5826 1.8923 1.475 1.475 1.5369 1.31 0.4631 -0.0369 0.19 1.0369 -0.69 -0.69 3.5 4.12 3.5 1.4631 1.69 2.5369 -2.31 -2.31 3 5 8 8 8 8 8 8 3 4 7 7 11 12 15 16 5 9 11 12 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 197 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 00000371E0720000040000000000000000000000000000000000300000000000000000010000001C02000000000D02C118243200830000008002204200000200002005000888000802880820228193108420002080000888071080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1S)-1-(4-chlorophenyl)ethyl]-N,N-dimethyl-pentan-1-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1S)-1-(4-chlorophenyl)ethyl]-N,N-dimethyl-1-pentanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1<I>S</I>)-1-(4-chlorophenyl)ethyl]-<I>N</I>,<I>N</I>-dimethylpentan-1-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1S)-1-(4-chlorophenyl)ethyl]-N,N-dimethylpentan-1-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1S)-1-(4-chlorophenyl)ethyl]-N,N-dimethyl-pentan-1-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1S)-1-(4-chlorophenyl)ethyl]pentyl-dimethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H24ClN/c1-5-6-14(11-17(3)4)12(2)13-7-9-15(16)10-8-13/h7-10,12,14H,5-6,11H2,1-4H3/t12-,14?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VCNOAIDLKOGDRF-PUODRLBUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.1597275 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H24ClN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.81 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(CN(C)C)C(C)C1=CC=C(C=C1)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(CN(C)C)[C@H](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 2021.05.07 253.1597275 17 2 1 1 0 0 0 0 1 -1