Corrosion inhibitors based on environmentally friendly and harmless products are currently being studied and developed. The corrosion inhibition properties of caffeine (1,3,7-trimethylxanthine) on copper corrosion in aqueous chloride solution (3.5 wt.% NaCl) are analysed here using stationary and transient electrochemical methods, and a theoretical study based on density functional theory is carried out. Caffeine is a very competitive compared to the chemical inhibitors that are often used for copper protection. Electrochemical and impedance experiments reveal that the protective efficiency of caffeine reaches a value of 96% at a concentration of 10(-2 )mol L-1. Based on these results, the Langmuir model appears to be the best representation of the adsorption of caffeine onto the copper surface. Scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy and X-ray diffraction (XRD) were used to determine the surface morphology and the chemical composition of the copper surface in chloride media, in the absence and presence of caffeine. The results show the development of a mechanism of corrosion inhibition. In order to confirm the correlation between the inhibitory effect and the molecular structure of caffeine, quantum chemical parameters are used to calculate its electronic properties.