3-(dibutylamino)propanenitrile

• ChemBase ID: 108627
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: CCCCN(CCCC)CCC#N
• Canonical SMILES: CCCCN(CCC#N)CCCC
• InChI: InChI=1S/C11H22N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-7,9-11H2,1-2H3
• InChIKey: XNHGXTPCDNEDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dibutylamino)propanenitrile
• IUPAC Traditional name: 3-(dibutylamino)propanenitrile
• Synonyms: β-DI-n-BUTYLAMINOPROPIONITRILE

Database IDs

• CAS Number: 25726-99-2
• PubChem SID: 162094400
• PubChem CID: 33155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.11198295
• LogD (pH = 7.4): 1.8794602
• Log P: 2.6109123
• Molar Refractivity: 57.4986 cm^3
• Polarizability: 22.37603 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208126

MP Biomedicals Rare Chemical collection