3-methyl-2-(piperazin-1-yl)butanenitrile

• ChemBase ID: 252109
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: N1(C(C#N)C(C)C)CCNCC1
• Canonical SMILES: CC(C(N1CCNCC1)C#N)C
• InChI: InChI=1S/C9H17N3/c1-8(2)9(7-10)12-5-3-11-4-6-12/h8-9,11H,3-6H2,1-2H3
• InChIKey: YNRKRSARIUEUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(piperazin-1-yl)butanenitrile
• IUPAC Traditional name: 3-methyl-2-(piperazin-1-yl)butanenitrile
• Synonyms: 3-methyl-2-piperazin-1-ylbutanenitrile

Database IDs

• MDL Number: MFCD08239617
• PubChem SID: 164308019
• PubChem CID: 16227099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4687881
• LogD (pH = 7.4): -1.154601
• Log P: 0.64643276
• Molar Refractivity: 49.2969 cm^3
• Polarizability: 19.47456 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.492

Product Information

• Purity: 95%