4-(4-methylpiperazin-1-yl)butanenitrile

• ChemBase ID: 123928
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: N#CCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCC#N
• InChI: InChI=1S/C9H17N3/c1-11-6-8-12(9-7-11)5-3-2-4-10/h2-3,5-9H2,1H3
• InChIKey: KFHQJFCEGVTMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)butanenitrile
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)butanenitrile
• Synonyms: 4-(4-methylpiperazin-1-yl)butanenitrile; 4-(4-methyl-1-piperazinyl)butanenitrile

Database IDs

• CAS Number: 244291-81-4
• MDL Number: MFCD09939259
• PubChem SID: 162218281
• PubChem CID: 18626390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.689225
• LogD (pH = 7.4): -0.9230871
• Log P: 0.09889516
• Molar Refractivity: 50.5565 cm^3
• Polarizability: 19.47456 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true