2-(benzylamino)-2-methylpropanenitrile

• ChemBase ID: 112920
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N#CC(NCc1ccccc1)(C)C
• Canonical SMILES: N#CC(NCc1ccccc1)(C)C
• InChI: InChI=1S/C11H14N2/c1-11(2,9-12)13-8-10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3
• InChIKey: HBTDFZYBFUTDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(benzylamino)-2-methylpropanenitrile
• Synonyms: 2-(benzylamino)-2-methylpropanenitrile

Database IDs

• CAS Number: 99840-51-4
• MDL Number: MFCD10014472
• PubChem SID: 162097733
• PubChem CID: 13437414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.821413
• LogD (pH = 7.4): 2.0648727
• Log P: 2.069057
• Molar Refractivity: 53.5771 cm^3
• Polarizability: 20.927168 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: oil °C

Product Information

• Purity: >95%