1.0 2016-10-03 18:33:16 UTC 2020-04-22 15:48:45 UTC BMDB0012153 BMDB12153 3,4-Dihydroxybenzylamine 4-(Aminomethyl)-1,2-benzenediol 4-(Aminomethyl)pyrocatechol hydrobromide 3,4-Dihydroxybenzylamine hydrobromide 3,4-Dihydroxybenzylamine hydrochloride 3,4-Dihydroxybenzylamine C7H9NO2 139.1519 139.063328537 4-(aminomethyl)benzene-1,2-diol 3,4-dihydroxybenzylamine 37491-68-2 NCC1=CC=C(O)C(O)=C1 InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2 YFMPSMITLLBENU-UHFFFAOYSA-N belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Organic compounds Benzenoids Phenols Benzenediols Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aralkylamines Benzylamines Hydrocarbon derivatives Monoalkylamines Organooxygen compounds Organopnictogen compounds Phenylmethylamines 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Amine Aralkylamine Aromatic homomonocyclic compound Benzylamine Catechol Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylmethylamine Primary aliphatic amine Primary amine Aromatic homomonocyclic compounds Solid logp -0.94 ALOGPS logs -0.56 ALOGPS logp -0.066 ChemAxon pka_strongest_acidic 9.61 ChemAxon pka_strongest_basic 8.78 ChemAxon iupac 4-(aminomethyl)benzene-1,2-diol ChemAxon average_mass 139.1519 ChemAxon mono_mass 139.063328537 ChemAxon smiles NCC1=CC=C(O)C(O)=C1 ChemAxon formula C7H9NO2 ChemAxon inchi InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2 ChemAxon inchikey YFMPSMITLLBENU-UHFFFAOYSA-N ChemAxon polar_surface_area 66.48 ChemAxon refractivity 38.49 ChemAxon polarizability 14.19 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 3 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::CMs 1591 Specdb::CMs 1657 Specdb::CMs 12840 Specdb::CMs 31560 Specdb::CMs 31561 Specdb::CMs 39837 Specdb::CMs 151847 Specdb::MsMs 294190 Specdb::MsMs 294191 Specdb::MsMs 294192 Specdb::MsMs 334846 Specdb::MsMs 334847 Specdb::MsMs 334848 Specdb::MsMs 2778536 Specdb::MsMs 2778537 Specdb::MsMs 2778538 Specdb::MsMs 2903520 Specdb::MsMs 2903521 Specdb::MsMs 2903522 Specdb::NmrOneD 151330 Specdb::NmrOneD 151331 Specdb::NmrOneD 151332 Specdb::NmrOneD 151333 Specdb::NmrOneD 151334 Specdb::NmrOneD 151335 Specdb::NmrOneD 151336 Specdb::NmrOneD 151337 Specdb::NmrOneD 151338 Specdb::NmrOneD 151339 Specdb::NmrOneD 151340 Specdb::NmrOneD 151341 Specdb::NmrOneD 151342 Specdb::NmrOneD 151343 Specdb::NmrOneD 151344 Specdb::NmrOneD 151345 Specdb::NmrOneD 151346 Specdb::NmrOneD 151347 Specdb::NmrOneD 151348 Specdb::NmrOneD 151349 Specdb::MsIr 2669 Specdb::MsIr 2670 Specdb::MsIr 2671 FDB028810 91623 82729 CPD-7667