2-(diethylamino)propanenitrile

• ChemBase ID: 112554
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: CCN(CC)C(C)C#N
• Canonical SMILES: CCN(C(C#N)C)CC
• InChI: InChI=1S/C7H14N2/c1-4-9(5-2)7(3)6-8/h7H,4-5H2,1-3H3
• InChIKey: KKFXHYYEYJRTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)propanenitrile
• IUPAC Traditional name: 2-(diethylamino)propanenitrile
• Synonyms: α-DIETHYLAMINOPROPIONTRILE

Database IDs

• CAS Number: 5351-04-2
• PubChem SID: 162097499
• PubChem CID: 11205756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.21621433
• LogD (pH = 7.4): 0.9809088
• Log P: 1.0084817
• Molar Refractivity: 39.0431 cm^3
• Polarizability: 14.99472 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224607

MP Biomedicals Rare Chemical collection