1.0 2016-05-25 18:29:52 UTC 2026-08-25 15:20:48 UTC Isometheptene SmallMolecule Isometheptene is an organic compound with the chemical formula C9H19N and an average molecular weight of 141.25 g/mol. Isometheptene belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This compound is associated with eight recorded sources. These include household items such as watch chains and household cleaning and consumer products, specifically bleaching agents, cigar cigarettes, and non-electric simulated smoking devices. It is also found in electrical and electronic equipment, including auxiliary devices and electrically stimulated smoking devices. Additionally, isometheptene is recorded in drinking water and water supply, as well as in healthcare, pharmaceuticals, and veterinary products, specifically drugs for functional gastrointestinal disorders. The recorded route of exposure for this substance is oral. In terms of biological activity, isometheptene interacts with two recorded protein targets. It acts as an agonist or inhibitor of the Alpha-1A adrenergic receptor (ADRA1A) and the synaptic vesicular amine transporter (SLC18A2). C9H19N 141.2539 141.151749613 methyl(6-methylhept-5-en-2-yl)amine isometheptene 503-01-5 CNC(C)CCC=C(C)C InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3 XVQUOJBERHHONY-UHFFFAOYSA-N Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylamines Hydrocarbon derivatives Organopnictogen compounds Aliphatic acyclic compound Hydrocarbon derivative Organopnictogen compound Secondary aliphatic amine Aliphatic acyclic compounds Detected and Not Quantified Isometheptene Drug Metabolism Action Pathway SMP0144079 Isometheptene Predicted Metabolism Pathway SMP0174807 logp 2.32 logp 2.07 ALOGPS logs -1.66 ALOGPS solubility 3.06e+00 g/l ALOGPS logp 2.32 ChemAxon pka_strongest_basic 10.67 ChemAxon iupac methyl(6-methylhept-5-en-2-yl)amine ChemAxon average_mass 141.2539 ChemAxon mono_mass 141.151749613 ChemAxon smiles CNC(C)CCC=C(C)C ChemAxon formula C9H19N ChemAxon inchi InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3 ChemAxon inchikey XVQUOJBERHHONY-UHFFFAOYSA-N ChemAxon polar_surface_area 12.03 ChemAxon refractivity 47.59 ChemAxon polarizability 18.81 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bf31eb050> DB06706 22297 21106328 BE0000501 BE0000118