3-[methyl(propan-2-yl)amino]propanenitrile

• ChemBase ID: 256722
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N#CCCN(C(C)C)C
• Canonical SMILES: CC(N(CCC#N)C)C
• InChI: InChI=1S/C7H14N2/c1-7(2)9(3)6-4-5-8/h7H,4,6H2,1-3H3
• InChIKey: KLRXOQGSWRYLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(propan-2-yl)amino]propanenitrile
• IUPAC Traditional name: 3-[isopropyl(methyl)amino]propanenitrile
• Synonyms: 3-[isopropyl(methyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD09945566
• PubChem SID: 164312632
• PubChem CID: 10486859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2380743
• LogD (pH = 7.4): 0.39212635
• Log P: 0.73649734
• Molar Refractivity: 38.9188 cm^3
• Polarizability: 14.99472 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%