3-[(2-methylpropyl)amino]propanenitrile

• ChemBase ID: 231459
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N#CCCNCC(C)C
• Canonical SMILES: N#CCCNCC(C)C
• InChI: InChI=1S/C7H14N2/c1-7(2)6-9-5-3-4-8/h7,9H,3,5-6H2,1-2H3
• InChIKey: BUEAACVLKZAVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpropyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(2-methylpropyl)amino]propanenitrile
• Synonyms: 3-Isobutylamino-propionitrile

Database IDs

• CAS Number: 14278-96-7
• MDL Number: MFCD01475811
• PubChem SID: 164287369
• PubChem CID: 557734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.865835
• LogD (pH = 7.4): -0.15388441
• Log P: 0.8243696
• Molar Refractivity: 38.2009 cm^3
• Polarizability: 14.99472 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 0.74

Product Information

• Purity: 95%