1H, 13C, 15N NMR and nJ(C, H) coupling constants investigation of 3-piperidino-propylamine: A combined experimental and theoretical study

Proton coupled and decoupled 13C, 1H, 15N, DEPT, COSY, HETCOR and INADEQUATE NMR spectra of 3-piperidino-propylamine (3-pipa) have been reported for the first time. In order to provide a precise structural elucidation, the magnitude of nJ(C, H) (n = 1, 2, 3) coupling constants of 3-pipa (C8H18N2) have been determined. Solvent effects on chemical shifts have been investigated by using CDCl3 and DMSO. Molecular mobility of the title molecule has also been investigated by performing 13C NMR spin-lattice relaxation time (T1) measurements. 13C, 1H and 15N NMR chemical shifts and 1–3J(C, H) coupling constants of 3-pipa have been calculated by means of B3LYP density functional method with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties.