3-(3-methylpiperidin-1-yl)propanenitrile

• ChemBase ID: 33814
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: N#CCCN1CC(CCC1)C
• Canonical SMILES: N#CCCN1CCCC(C1)C
• InChI: InChI=1S/C9H16N2/c1-9-4-2-6-11(8-9)7-3-5-10/h9H,2-4,6-8H2,1H3
• InChIKey: KBANWNXYQXXJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylpiperidin-1-yl)propanenitrile
• IUPAC Traditional name: 3-(3-methylpiperidin-1-yl)propanenitrile
• Synonyms: 3-(3-Methylpiperidin-1-yl)propanenitrile

Database IDs

• MDL Number: MFCD09933128
• PubChem SID: 160997121
• PubChem CID: 24694624

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9732204
• LogD (pH = 7.4): 0.72302634
• Log P: 1.1784533
• Molar Refractivity: 46.365 cm^3
• Polarizability: 17.949629 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false