3-[(2-methylbutan-2-yl)amino]propanenitrile

• ChemBase ID: 270325
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: N#CCCNC(CC)(C)C
• Canonical SMILES: CCC(NCCC#N)(C)C
• InChI: InChI=1S/C8H16N2/c1-4-8(2,3)10-7-5-6-9/h10H,4-5,7H2,1-3H3
• InChIKey: IDQFWKMIYGRCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11102166
• PubChem SID: 164326235
• PubChem CID: 11446379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5546776
• LogD (pH = 7.4): 0.15189323
• Log P: 1.1565485
• Molar Refractivity: 42.7863 cm^3
• Polarizability: 16.83952 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.049

Product Information

• Purity: 95%