4065 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 8 8 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 5 11 11 4 8 20 5 6 7 18 19 21 22 23 24 25 26 9 27 28 10 29 30 31 32 33 12 13 14 15 34 16 35 17 36 17 37 38 1 1 2 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 1 1 1 2 1 2 1 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 33 34 35 36 37 38 3.732 2 5.4641 4.5981 3.732 4.0981 5.0981 5.4641 6.3301 6.3301 2.866 2.866 2 3.732 2 3.732 2.866 3.52 3.1215 6.001 4.635 3.7881 3.5611 4.5611 5.4081 5.635 5.252 4.8535 6.5422 6.9407 6.9501 6.3301 5.7101 1.4631 4.269 1.4631 4.269 2.866 -0.5 -0.5 1.5 1 0.5 1.866 0.134 2.5 3 4 -1 -2 -2.5 -2.5 -3.5 -3.5 -4 1.0826 0.3923 1.19 2.176 2.403 1.556 -0.176 -0.403 0.444 3.0826 2.3923 2.4174 3.1077 4 4.62 4 -2.19 -2.19 -3.81 -3.81 -4.62 8 8 8 8 8 8 12 12 13 14 15 16 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 232 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100000000C88E19806320882C00400880220D208000200002400000888810808C80A263280351887310024D00198A98788C8208E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-methyl-2-(propylamino)propyl] benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [2-methyl-2-(propylamino)propyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-methyl-2-(propylamino)propyl] benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-methyl-2-(propylamino)propyl] benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-methyl-2-(propylamino)propyl] benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [2-methyl-2-(propylamino)propyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H21NO2/c1-4-10-15-14(2,3)11-17-13(16)12-8-6-5-7-9-12/h5-9,15H,4,10-11H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VXJABHHJLXLNMP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 235.157228913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H21NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 235.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCNC(C)(C)COC(=O)C1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCNC(C)(C)COC(=O)C1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 235.157228913 17 0 0 0 0 0 0 0 1 1