2-[(2-methylpropyl)amino]benzonitrile

• ChemBase ID: 292089
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N#Cc1ccccc1NCC(C)C
• Canonical SMILES: N#Cc1ccccc1NCC(C)C
• InChI: InChI=1S/C11H14N2/c1-9(2)8-13-11-6-4-3-5-10(11)7-12/h3-6,9,13H,8H2,1-2H3
• InChIKey: VVPNLPFXYUZQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylpropyl)amino]benzonitrile
• IUPAC Traditional name: 2-[(2-methylpropyl)amino]benzonitrile
• Synonyms: 2-(Isobutylamino)benzonitrile

Database IDs

• CAS Number: 204078-86-4
• MDL Number: MFCD11144635
• PubChem SID: 180677620
• PubChem CID: 23293003

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 19.208496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5429592
• LogD (pH = 7.4): 2.5463796
• Log P: 2.5464232
• Molar Refractivity: 55.7176 cm^3
• Polarizability: 20.682997 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Purity: 95+%