Collect. Czech. Chem. Commun. 1990, 55, 2368-2376

Conformational structure of the antiarrhythmic mexiletine, its cation and hydrochloride

Milan Remkoa and Martin Mackovb

a Department of Pharmaceutical Chemistry, Comenius University, 842 15, Bratislava
b Drug Research Institute, 900 01 Modra


The PCILO and MNDO quantum chemical methods were applied to the conformational analysis of antiarrhythmic mexiletine 1-(2,6-dimethylphenoxy)-2-aminopropane, its cation and hydrochloride. The stable conformations, proton affinity, and the hydrogen bonding energy of the mexiletine ion pair were determined.