67345284 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 17 7 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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 5 8 9 4 5 15 16 6 17 18 19 20 7 21 22 10 11 23 24 25 26 27 28 12 29 13 30 14 31 14 32 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 2 1 2 1 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 2.866 4.5981 3.732 3.732 4.5981 2.866 2.866 5.4641 3.732 3.732 2 3.732 2 2.866 3.52 3.1215 3.9441 4.3426 4.8101 5.2087 2.654 2.2554 5.7741 6.001 5.1541 4.042 3.1951 3.422 4.269 1.4631 4.269 1.4631 -3.75 3.25 1.75 0.75 2.25 0.25 -0.75 3.75 3.75 -1.25 -1.25 -2.25 -2.25 -2.75 2.3326 1.6423 0.1674 0.8577 1.6674 2.3577 0.8326 0.1423 3.2131 4.06 4.2869 4.2869 4.06 3.2131 -0.94 -0.94 -2.56 -2.56 8 8 8 8 8 8 7 7 10 11 12 13 10 11 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 139 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0720000040000000000000000000000000000000000300000000000000000010000001C02000000000C02C118243200830000008002204200000200002005000888000802880820228193108420002080000888071080800E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-chlorophenyl)-N,N-dimethyl-butan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-chlorophenyl)-N,N-dimethyl-1-butanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-chlorophenyl)-<I>N</I>,<I>N</I>-dimethylbutan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-chlorophenyl)-N,N-dimethylbutan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-chlorophenyl)-N,N-dimethyl-butan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-chlorophenyl)butyl-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H18ClN/c1-14(2)10-4-3-5-11-6-8-12(13)9-7-11/h6-9H,3-5,10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UVAJDZFLGXHLIE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.1127773 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H18ClN Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.73 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCCC1=CC=C(C=C1)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCCC1=CC=C(C=C1)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.1127773 14 0 0 0 0 0 0 0 1 -1