1.0 2016-10-03 18:34:42 UTC 2020-05-11 20:25:37 UTC BMDB0012235 BMDB12235 Hydroxybupropion 4-Hydroxy bupropion B.W.306u BW-306U BW 306U BW-306-U Hydroxybupropion C13H18ClNO2 255.741 255.102606532 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one CC(NC(C)(C)CO)C(=O)C1=CC(Cl)=CC=C1 InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3 AKOAEVOSDHIVFX-UHFFFAOYSA-N belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1,2-aminoalcohols Alpha-amino ketones Aryl alkyl ketones Aryl chlorides Benzoyl derivatives Chlorobenzenes Dialkylamines Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds Phenylpropanes Primary alcohols 1,2-aminoalcohol Alcohol Alkyl-phenylketone Alpha-aminoketone Amine Aromatic homomonocyclic compound Aryl alkyl ketone Aryl chloride Aryl halide Benzenoid Benzoyl Chlorobenzene Halobenzene Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organochloride Organohalogen compound Organonitrogen compound Organopnictogen compound Phenylpropane Primary alcohol Secondary aliphatic amine Secondary amine Aromatic homomonocyclic compounds Solid logp 1.98 ALOGPS logs -3.11 ALOGPS logp 2.22 ChemAxon pka_strongest_acidic 14.79 ChemAxon pka_strongest_basic 7.65 ChemAxon iupac 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one ChemAxon average_mass 255.741 ChemAxon mono_mass 255.102606532 ChemAxon smiles CC(NC(C)(C)CO)C(=O)C1=CC(Cl)=CC=C1 ChemAxon formula C13H18ClNO2 ChemAxon inchi InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3 ChemAxon inchikey AKOAEVOSDHIVFX-UHFFFAOYSA-N ChemAxon polar_surface_area 49.33 ChemAxon refractivity 69.24 ChemAxon polarizability 26.74 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 89571 Specdb::MsMs 89572 Specdb::MsMs 89573 Specdb::MsMs 152532 Specdb::MsMs 152533 Specdb::MsMs 152534 Specdb::MsMs 2683071 Specdb::MsMs 2683072 Specdb::MsMs 2683073 Specdb::MsMs 3022866 Specdb::MsMs 3022867 Specdb::MsMs 3022868 Specdb::CMs 10281 Specdb::CMs 39878 Specdb::CMs 159983 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB028878 433 446 CPD-3483 Hydroxybupropion