2-amino-2-(4-tert-butylphenyl)acetonitrile

• ChemBase ID: 266755
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: N#CC(c1ccc(C(C)(C)C)cc1)N
• Canonical SMILES: NC(c1ccc(cc1)C(C)(C)C)C#N
• InChI: InChI=1S/C12H16N2/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7,11H,14H2,1-3H3
• InChIKey: SMXMZBBGTKLYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-tert-butylphenyl)acetonitrile
• IUPAC Traditional name: 2-amino-2-(4-tert-butylphenyl)acetonitrile
• Synonyms: 2-amino-2-(4-tert-butylphenyl)acetonitrile

Database IDs

• MDL Number: MFCD09732738
• PubChem SID: 164322665
• PubChem CID: 16786001

CALCULATED PROPERTIES

• Acid pKa: 16.20869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7783834
• LogD (pH = 7.4): 2.375246
• Log P: 2.391959
• Molar Refractivity: 58.0065 cm^3
• Polarizability: 22.687977 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%