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Caffeine is a naturally occurring chemical stimulant called trimethylxanthine. Its chemical formula is C8H10N4O2 (see Erowid: Caffeine Chemistry for an image of the molecular structure). It is a drug, and actually shares a number of traits with more notorious drugs such as amphetamines, cocaine and heroin.affeine is a naturally occurring chemical stimulant called trimethylxanthine. Its chemical formula is C8H10N4O2 (see Erowid: Caffeine Chemistry for an image of the molecular structure). It is a drug, and actually shares a number of traits with more notorious drugs such as amphetamines, cocaine and heroin.
The functional groups in caffeine are amine and amide. The structure of caffeine is. Let's look first at the 5-membered ring. The two N atoms are part of amine groups. The #C=C# and #C=N# bonds look like functional groups, but they are neither alkene nor imine groups. They are both part of the 5-membered system called an imidazole ring.