3-(methylamino)benzonitrile

• ChemBase ID: 264001
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: N#Cc1cc(NC)ccc1
• Canonical SMILES: CNc1cccc(c1)C#N
• InChI: InChI=1S/C8H8N2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,10H,1H3
• InChIKey: XLZUKBAAILMFSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)benzonitrile
• IUPAC Traditional name: 3-(methylamino)benzonitrile
• Synonyms: 3-(methylamino)benzonitrile

Database IDs

• MDL Number: MFCD11153024
• PubChem SID: 164319911
• PubChem CID: 17794036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2977521
• LogD (pH = 7.4): 1.3020649
• Log P: 1.3021201
• Molar Refractivity: 41.9734 cm^3
• Polarizability: 15.145127 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%