3-(2-methylpiperidin-1-yl)propanenitrile

• ChemBase ID: 33816
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: N1(C(C)CCCC1)CCC#N
• Canonical SMILES: N#CCCN1CCCCC1C
• InChI: InChI=1S/C9H16N2/c1-9-5-2-3-7-11(9)8-4-6-10/h9H,2-5,7-8H2,1H3
• InChIKey: SJFHISLGBSSBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpiperidin-1-yl)propanenitrile
• IUPAC Traditional name: 3-(2-methylpiperidin-1-yl)propanenitrile
• Synonyms: 3-(2-Methylpiperidin-1-yl)propanenitrile

Database IDs

• CAS Number: 140837-33-8
• MDL Number: MFCD00191397
• PubChem SID: 160997123
• PubChem CID: 574530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.94365555
• LogD (pH = 7.4): 0.7593945
• Log P: 1.2300556
• Molar Refractivity: 46.3122 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