2-(aminomethyl)benzonitrile

• ChemBase ID: 69305
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: NCc1c(cccc1)C#N
• Canonical SMILES: N#Cc1ccccc1CN
• InChI: InChI=1S/C8H8N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5,9H2
• InChIKey: IQKCOMKWSLYAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)benzonitrile
• IUPAC Traditional name: 2-(aminomethyl)benzonitrile
• Synonyms: 2-Cyanobenzylamine; 2-(Aminomethyl)benzonitrile; o-Cyanobenzylamine

Database IDs

• CAS Number: 344957-25-1
• MDL Number: MFCD06797831
• PubChem SID: 162035032
• PubChem CID: 22341739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7412052
• LogD (pH = 7.4): -0.1396752
• Log P: 0.95511043
• Molar Refractivity: 40.253 cm^3
• Polarizability: 15.5390415 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - C962275

2-Cyanobenzylamine is used in the preparation of benzazepine derivatives as histamine H3 antagonists.

REFERENCES

• Hall, A., et al.: Bioorg. Med. Chem. Lett., 18, 4027 (2008)