1.0 2010-04-08 22:06:32 UTC 2025-11-18 22:58:14 UTC FDB005094 5-Hexyl-2-methylpyridine 5-hexyl-2-methylpyridine is a member of the class of compounds known as benzylamines. Benzylamines are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group. 5-hexyl-2-methylpyridine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-hexyl-2-methylpyridine can be found in sweet orange, which makes 5-hexyl-2-methylpyridine a potential biomarker for the consumption of this food product. 5-Hexyl-2-methylpyridine C16H22N4 270.3727 270.184446724 N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine CCCCNC1=NC(NCC2=CC=CC=C2)=NC(C)=C1 InChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20) DPOXNTYFLHVMNX-UHFFFAOYSA-N belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group. Benzylamines Organic compounds Benzenoids Benzene and substituted derivatives Benzylamines Aromatic heteromonocyclic compounds Aminopyrimidines and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Organopnictogen compounds Secondary alkylarylamines Amine Aminopyrimidine Aromatic heteromonocyclic compound Azacycle Benzylamine Heteroaromatic compound Hydrocarbon derivative Imidolactam Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Pyrimidine Secondary aliphatic/aromatic amine Secondary amine logp 4.19 ALOGPS logs -4.03 ALOGPS solubility 2.52e-02 g/l ALOGPS logp 3.45 ChemAxon pka_strongest_acidic 14.97 ChemAxon pka_strongest_basic 7.91 ChemAxon iupac N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine ChemAxon average_mass 270.3727 ChemAxon mono_mass 270.184446724 ChemAxon smiles CCCCNC1=NC(NCC2=CC=CC=C2)=NC(C)=C1 ChemAxon formula C16H22N4 ChemAxon inchi InChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20) ChemAxon inchikey DPOXNTYFLHVMNX-UHFFFAOYSA-N ChemAxon polar_surface_area 49.84 ChemAxon refractivity 86.45 ChemAxon polarizability 32.52 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 63174 Specdb::MsMs 63175 Specdb::MsMs 63176 Specdb::MsMs 120087 Specdb::MsMs 120088 Specdb::MsMs 120089 Specdb::MsMs 3601367 Specdb::MsMs 3601368 Specdb::MsMs 3601369 Specdb::MsMs 3601370 Specdb::MsMs 3601371 Specdb::MsMs 3601372 Sweet orange Type 1 specific Citrus sinensis 2711