CAS 135277-09-7

2-[(Hexahydro-1H-azepin-1-yl)methyl]benzonitrile

Description:

2-[(Hexahydro-1H-azepin-1-yl)methyl]benzonitrile, with the CAS number 135277-09-7, is a chemical compound characterized by its unique structure, which includes a benzonitrile moiety and a hexahydro-1H-azepin group. This compound typically exhibits properties associated with both aromatic and aliphatic systems, contributing to its potential solubility in various organic solvents. The presence of the nitrile functional group suggests that it may participate in nucleophilic reactions, while the azepine ring can influence its reactivity and interaction with biological systems. The compound may also display moderate to high lipophilicity due to its hydrophobic aromatic component, which can affect its pharmacokinetic properties if considered for medicinal applications. Additionally, the hexahydro-1H-azepin structure may impart certain conformational flexibility, potentially influencing its binding interactions in biological contexts. Overall, this compound's characteristics make it of interest in fields such as medicinal chemistry and materials science, where its unique structural features can be leveraged for various applications.

Formula: C₁₄H₁₈N₂

InChI: InChI=1S/C14H18N2/c15-11-13-7-3-4-8-14(13)12-16-9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-10,12H2

InChI key: InChIKey=NSKZOURTUODYNH-UHFFFAOYSA-N

SMILES: C(C1=C(C#N)C=CC=C1)N2CCCCCC2

Synonyms:

• 2-(Azepan-1-ylmethyl)benzonitrile
• 2-(Perhydroazepin-1-yl-methyl)benzonitril
• 2-(Perhydroazepinomethyl)benzonitrile
• 2-[(Hexahydro-1H-azepin-1-yl)methyl]benzonitrile
• Benzonitrile, 2-[(hexahydro-1H-azepin-1-yl)methyl]-