4-(azepan-1-yl)butanenitrile

• ChemBase ID: 110314
• Molecular Formular: C10H18N2
• Molecular Mass: 166.26332
• Monoisotopic Mass: 166.14699859
• SMILES: N#CCCCN1CCCCCC1
• Canonical SMILES: N#CCCCN1CCCCCC1
• InChI: InChI=1S/C10H18N2/c11-7-3-6-10-12-8-4-1-2-5-9-12/h1-6,8-10H2
• InChIKey: OQPSAQBHEQYYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)butanenitrile
• IUPAC Traditional name: 4-(azepan-1-yl)butanenitrile
• Synonyms: 4-HEXAMETHYLENEIMINOBUTYRONITRILE

Database IDs

• CAS Number: 3194-43-2
• PubChem SID: 162095891
• PubChem CID: 76663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8090569
• LogD (pH = 7.4): -0.44499755
• Log P: 1.5467104
• Molar Refractivity: 51.2494 cm^3
• Polarizability: 19.794243 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214520

MP Biomedicals Rare Chemical collection