2-(benzylamino)acetonitrile

• ChemBase ID: 261450
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: N#CCNCc1ccccc1
• Canonical SMILES: N#CCNCc1ccccc1
• InChI: InChI=1S/C9H10N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,7-8H2
• InChIKey: COCONHAJXGRUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00597541
• PubChem SID: 164317360
• PubChem CID: 242212

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.89819264
• LogD (pH = 7.4): 1.0649269
• Log P: 1.0675268
• Molar Refractivity: 44.3699 cm^3
• Polarizability: 17.234533 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 0.84

Product Information

• Purity: 95%