In our research work, we have synthesized 2,7-dimethyl-2,7-dicyanide-3,6-diazaoctane and confirmed its structure by using X-ray diffraction and spectrometric experiments. The experimentally obtained results were compared with theoretically results. The electronic properties of 2,7-dimethyl-2,7-dicyanide-3,6-diazaoctane have been analyzed by DFT. The energy band gap is computed at -1.800349 eV for the 2,7-dimethyl-2,7-dicyanide-3,6-diazaoctane shows that this molecular structure is lower kinetic stability and more reactivity. Molecular electrostatic potential map of electron density on an isosurface of electrostatic potential for the 2,7-dimethyl-2,7- dicyanide-3,6-diazaoctane indicates electron rich reactive sites were located over nitrogen (N≡C) atoms belong cyanide groups. Our research results will be important for syntheses new α-aminonitriles organic compounds and calculate theoretical properties of them.