4-Methyl-N-(4-nitro-benzyl-idene)piperazin-1-amine

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Piperazine derivatives are important in medicinal chemistry.
• Nitroaromatic compounds exhibit diverse chemical properties.
• Understanding molecular conformation is key to predicting chemical behavior.

Purpose of the Study:

• To elucidate the three-dimensional molecular structure of the title compound (C12H16N4O2).
• To analyze the conformational characteristics of the piperazine ring and the orientation of the nitro group.
• To investigate intermolecular interactions in the crystalline state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Conformational analysis of the piperazine ring was performed.
• Intermolecular interactions, specifically C-H⋯O hydrogen bonds, were identified.

Main Results:

• The piperazine ring adopts a slightly distorted chair conformation.
• The nitro group is twisted by 8.0° relative to the benzene ring.
• A torsion angle of -176.24° was observed between the 2-nitro-benzyl and piperazine rings.
• Weak C-H⋯O interactions link molecules into dimers.

Conclusions:

• The study provides detailed structural insights into a specific nitro-substituted piperazine derivative.
• The observed conformation and intermolecular interactions offer a basis for understanding its solid-state properties.
• This structural data can inform future drug design and materials science applications involving similar compounds.