Optimal molecular connectivity descriptors for nitrogen-containing molecules

We report on optimal molecular connectivity descriptors for nitrogen atoms in amines for use in structure–property correlations. The descriptors represent generalized molecular connectivity indices with adjusted diagonal entries in the adjacency matrices of the corresponding molecular graphs, such that the standard error in a regression for boiling points in a set of amines is minimized. Advantages of the so-optimized descriptors for multivariate regression analysis in structure–property–activity studies are discussed.