2-amino-2-(2-methylphenyl)acetonitrile

• ChemBase ID: 266771
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: N#CC(c1c(C)cccc1)N
• Canonical SMILES: N#CC(c1ccccc1C)N
• InChI: InChI=1S/C9H10N2/c1-7-4-2-3-5-8(7)9(11)6-10/h2-5,9H,11H2,1H3
• InChIKey: KYCSNYWAEPNUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-amino-2-(2-methylphenyl)acetonitrile
• Synonyms: 2-amino-2-(2-methylphenyl)acetonitrile

Database IDs

• MDL Number: MFCD09041067
• PubChem SID: 164322681
• PubChem CID: 16767703

CALCULATED PROPERTIES

• Acid pKa: 16.188728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7548924
• LogD (pH = 7.4): 1.3440151
• Log P: 1.3603241
• Molar Refractivity: 44.3818 cm^3
• Polarizability: 17.1523 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.81

Product Information

• Purity: 95%