1.0 2016-10-03 18:34:33 UTC 2020-04-22 15:49:09 UTC BMDB0012227 BMDB12227 Erythrohydrobupropion erythro-Hydrobupropion(active) Threohydrobupropion Hydrobupropion Erythrohydrobupropion C13H20ClNO 241.757 241.123341974 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol CC(NC(C)(C)C)C(O)C1=CC(Cl)=CC=C1 InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 NDPTTXIBLSWNSF-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 1,2-aminoalcohols Aralkylamines Aromatic alcohols Aryl chlorides Chlorobenzenes Dialkylamines Hydrocarbon derivatives Organochlorides Organopnictogen compounds Secondary alcohols 1,2-aminoalcohol Alcohol Amine Aralkylamine Aromatic alcohol Aromatic homomonocyclic compound Aryl chloride Aryl halide Chlorobenzene Halobenzene Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organochloride Organohalogen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylpropane Secondary alcohol Secondary aliphatic amine Secondary amine Aromatic homomonocyclic compounds Solid logp 3.19 ALOGPS logs -3.04 ALOGPS logp 2.98 ChemAxon pka_strongest_acidic 13.81 ChemAxon pka_strongest_basic 9.71 ChemAxon iupac 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol ChemAxon average_mass 241.757 ChemAxon mono_mass 241.123341974 ChemAxon smiles CC(NC(C)(C)C)C(O)C1=CC(Cl)=CC=C1 ChemAxon formula C13H20ClNO ChemAxon inchi InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 ChemAxon inchikey NDPTTXIBLSWNSF-UHFFFAOYSA-N ChemAxon polar_surface_area 32.26 ChemAxon refractivity 68.3 ChemAxon polarizability 26.71 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 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 303202 Specdb::MsMs 303203 Specdb::MsMs 303204 Specdb::MsMs 346108 Specdb::MsMs 346109 Specdb::MsMs 346110 Specdb::MsMs 2284924 Specdb::MsMs 2284925 Specdb::MsMs 2284926 Specdb::MsMs 3080526 Specdb::MsMs 3080527 Specdb::MsMs 3080528 Specdb::CMs 16837 Specdb::CMs 39875 Specdb::CMs 118529 Specdb::CMs 120912 Specdb::CMs 125301 Specdb::CMs 162741 432 FDB028871