Synthesis, spectroscopic characterization and quantum chemical computational studies of (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine

► Spectroscopic properties of the new molecule were examined by FT-IR, NMR and UV techniques and DFT. ► The complete assignments are performed on the basis of the total energy distribution (TED). ► Nonlinear optical properties of the molecule were studied. ► HOMO and LUMO energies, molecular electrostatic potential distribution of the molecule was calculated.