70610777 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 17 7 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 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 6 11 12 4 7 8 16 5 17 18 6 19 20 21 22 9 10 23 24 25 13 26 14 27 28 29 30 31 32 33 15 34 15 35 1 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 1 1 1 1 2 1 1 1 3 4 7 8 16 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 2.866 4.5981 2.866 3.732 3.732 4.5981 2.866 2 2 3.732 5.4641 3.732 2 3.732 2.866 2.866 3.9441 4.3426 3.52 3.1215 4.8101 5.2087 2.31 1.4631 1.69 1.4631 4.269 5.7741 6.001 5.1541 4.042 3.1951 3.422 1.4631 4.269 -3.75 3.25 0.25 0.75 1.75 2.25 -0.75 0.75 -1.25 -1.25 3.75 3.75 -2.25 -2.25 -2.75 0.87 0.1674 0.8577 2.3326 1.6423 1.6674 2.3577 1.2869 1.06 0.2131 -0.94 -0.94 3.2131 4.06 4.2869 4.2869 4.06 3.2131 -2.56 -2.56 3 8 8 8 8 8 8 3 7 7 9 10 13 14 8 9 10 13 14 15 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 162 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0720000040000000000000000000000000000000000300000000000000000010000001C02000000000D02C118243200830000008002204200000200002005000888000802880820228193108420002080000888071080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-N,N-dimethyl-pentan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-N,N-dimethyl-1-pentanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-<I>N</I>,<I>N</I>-dimethylpentan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-N,N-dimethylpentan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-N,N-dimethyl-pentan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)pentyl-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H20ClN/c1-11(5-4-10-15(2)3)12-6-8-13(14)9-7-12/h6-9,11H,4-5,10H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RDILHFWMSNCYOB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 225.1284273 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H20ClN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 225.76 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCCN(C)C)C1=CC=C(C=C1)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCCN(C)C)C1=CC=C(C=C1)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 225.1284273 15 1 0 1 0 0 0 0 1 -1