Principal Properties for Synthetic Screening: Amines.

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Abstract
Principal properties of amines were determined by principal components (PC) analysis of data for a set of 126 amines. Each amines was characterized by seven property descriptors. A two-component PC model was significant according to cross validation, and accounted for 85% of the variance of the descriptor data. Primary and secondary amines were described by the same PC model as for the tertiary amines, which indicated that hydrogen bonding is not significantly involved in determining the physical properties of amines. Factors that determine the chemical behaviour of amines are discussed. Principles for selecting test objects using the principal properties are briefly discussed.