Molecularly imprinted polymer (MIP) nanofibers were prepared by the electrospinning of poly 2-(1H-imidazol-2-yl)-4-phenol (PIMH) in the presence of various nitrogen containing compounds (N-compounds). Molecularly imprinted polymer nanofibers show selectivity for various target model nitrogen-containing compounds with adsorption capacities of 11.7 +/- 0.9 mg g(-1), 11.9 +/- 0.8 mg g(-1) and 11.3 +/- 1.1 mg g(-1) for quinoline, pyrimidine and carbazole, respectively. Molecular modelling based upon density functional theory (DFT) indicated that hydrogen bond interactions may take place between the lone-pair nitrogen atom of model compounds (quinoline and pyrimidine) and the -OH and -NH groups of the PIMH nanofibers. The adsorption mode followed the Freundlich (multi-layered) adsorption isotherm, which indicated possible nitrogen-nitrogen compound interactions. Molecularly imprinted polymer nanofibers show potential for the removal of nitrogen-containing compounds in fuel.