1.0 2020-05-06 19:43:15 UTC 2020-05-07 14:44:54 UTC BMDB0109713 2-Amino-2-methyl-1,3-propanediol 1,1-Di(hydroxymethyl)ethylamine 2-Amino-2-methyl-1,3-propandiol Aminomethyl propanediol AMPD Isobutandiol-2-amine Pentaerythritol dichlorohydrin Ammediol 2-amino-2-Methyl-1,3-propanediol C4H11NO2 105.1356 105.078978601 2-amino-2-methylpropane-1,3-diol AMPD 115-69-5 CC(N)(CO)CO InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3 UXFQFBNBSPQBJW-UHFFFAOYSA-N belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols Hydrocarbon derivatives Monoalkylamines Organopnictogen compounds Primary alcohols 1,2-aminoalcohol Alcohol Aliphatic acyclic compound Hydrocarbon derivative Organic oxygen compound Organooxygen compound Organopnictogen compound Primary alcohol Primary aliphatic amine Primary amine Aliphatic acyclic compounds aminodiol logp -1.41 ALOGPS logs 0.87 ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 14.42 ChemAxon pka_strongest_basic 9.48 ChemAxon iupac 2-amino-2-methylpropane-1,3-diol ChemAxon average_mass 105.1356 ChemAxon mono_mass 105.078978601 ChemAxon smiles CC(N)(CO)CO ChemAxon formula C4H11NO2 ChemAxon inchi InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3 ChemAxon inchikey UXFQFBNBSPQBJW-UHFFFAOYSA-N ChemAxon polar_surface_area 66.48 ChemAxon refractivity 26.81 ChemAxon polarizability 11.14 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 933 Specdb::CMs 1008 Specdb::CMs 3126 Specdb::CMs 121708 Specdb::CMs 813092 Specdb::CMs 813093 Specdb::CMs 813094 Specdb::CMs 813095 Specdb::CMs 813096 Specdb::CMs 813097 Specdb::CMs 813098 Specdb::CMs 813099 Specdb::CMs 813100 Specdb::CMs 813101 Specdb::MsMs 105603 Specdb::MsMs 105604 Specdb::MsMs 105605 Specdb::MsMs 172128 Specdb::MsMs 172129 Specdb::MsMs 172130 Specdb::MsMs 3398470 Specdb::MsMs 3398471 Specdb::MsMs 3398472 Specdb::MsMs 3398473 Specdb::MsMs 3398474 Specdb::MsMs 3398475 Specdb::NmrOneD 4442 Specdb::NmrOneD 4561 Specdb::NmrOneD 174061 Specdb::NmrOneD 174062 Specdb::NmrOneD 174063 Specdb::NmrOneD 174064 Specdb::NmrOneD 174065 Specdb::NmrOneD 174066 Specdb::NmrOneD 174067 Specdb::NmrOneD 174068 Specdb::NmrOneD 174069 Specdb::NmrOneD 174070 Specdb::NmrOneD 174071 Specdb::NmrOneD 174072 Specdb::NmrOneD 174073 Specdb::NmrOneD 174074 Specdb::NmrOneD 174075 Specdb::NmrOneD 174076 Specdb::NmrOneD 174077 Specdb::NmrOneD 174078 Specdb::NmrOneD 174079 Specdb::NmrOneD 174080 Semen Analysis was performed using GC-MS in Holstein bulls (n = 16). Compound was authenticated by external standard reference(s). Velho ALC, Menezes E, Dinh T, Kaya A, Topper E, Moura AA, Memili E: Metabolomic markers of fertility in bull seminal plasma. PLoS One. 2018 Apr 10;13(4):e0195279. doi: 10.1371/journal.pone.0195279. eCollection 2018. 29634739 1477 1531 C11260 991 C00040028