3-methyl-2-(phenylamino)butanenitrile

• ChemBase ID: 253438
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N#CC(Nc1ccccc1)C(C)C
• Canonical SMILES: CC(C(Nc1ccccc1)C#N)C
• InChI: InChI=1S/C11H14N2/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11,13H,1-2H3
• InChIKey: TWTJGYGSDXJGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(phenylamino)butanenitrile
• IUPAC Traditional name: 3-methyl-2-(phenylamino)butanenitrile
• Synonyms: 2-anilino-3-methylbutanenitrile

Database IDs

• CAS Number: 117874-96-1
• MDL Number: MFCD00970862
• PubChem SID: 164309348
• PubChem CID: 3614339

CALCULATED PROPERTIES

• Acid pKa: 15.143533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4381428
• LogD (pH = 7.4): 2.4382148
• Log P: 2.4382155
• Molar Refractivity: 54.8052 cm^3
• Polarizability: 20.5312 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.997

Product Information

• Purity: 95%