1.0 2016-05-19 02:28:24 UTC 2026-04-03 16:11:32 UTC 1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE SmallMolecule 1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE belongs to the tryptamines and derivatives, a subclass of indoles and derivatives within the organic compounds. This organoheterocyclic compound has the chemical formula C12H16N2 and an average molecular weight of 188.27 g/mol. Industrially, the substance is utilized as a nutrient and a flavouring agent. It has been identified in three recorded sources associated with household cleaning and consumer products, specifically within pipe accessories, other smoking requisites, and non-electric simulated smoking devices. C12H16N2 188.274 188.131348523 2-(1,2-dimethyl-1H-indol-3-yl)ethan-1-amine 2-(1,2-dimethylindol-3-yl)ethanamine 18114-49-3 CN1C(C)=C(CCN)C2=CC=CC=C12 InChI=1S/C12H16N2/c1-9-10(7-8-13)11-5-3-4-6-12(11)14(9)2/h3-6H,7-8,13H2,1-2H3 KBEZJUQXXJDBDZ-UHFFFAOYSA-N Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptamines and derivatives 2-arylethylamines 3-alkylindoles Aralkylamines Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Monoalkylamines N-alkylindoles N-methylpyrroles Organopnictogen compounds 2-arylethylamine 3-alkylindole Amine Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Heteroaromatic compound Hydrocarbon derivative Indole N-alkylindole N-methylpyrrole Organic nitrogen compound Organonitrogen compound Organopnictogen compound Primary aliphatic amine Primary amine Pyrrole Substituted pyrrole Tryptamine Aromatic heteropolycyclic compounds Detected and Not Quantified logp 1.96 ALOGPS logs -2.78 ALOGPS solubility 3.15e-01 g/l ALOGPS logp 1.91 ChemAxon pka_strongest_basic 9.74 ChemAxon iupac 2-(1,2-dimethyl-1H-indol-3-yl)ethan-1-amine ChemAxon average_mass 188.274 ChemAxon mono_mass 188.131348523 ChemAxon smiles CN1C(C)=C(CCN)C2=CC=CC=C12 ChemAxon formula C12H16N2 ChemAxon inchi InChI=1S/C12H16N2/c1-9-10(7-8-13)11-5-3-4-6-12(11)14(9)2/h3-6H,7-8,13H2,1-2H3 ChemAxon inchikey KBEZJUQXXJDBDZ-UHFFFAOYSA-N ChemAxon polar_surface_area 30.95 ChemAxon refractivity 60.42 ChemAxon polarizability 22.55 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f727549a3d8> 87270 78726