3-(aminomethyl)benzonitrile

• ChemBase ID: 69035
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: C(#N)c1cc(ccc1)CN
• Canonical SMILES: NCc1cccc(c1)C#N
• InChI: InChI=1S/C8H8N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5,9H2
• InChIKey: XFKPORAVEUOIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)benzonitrile
• IUPAC Traditional name: 3-(aminomethyl)benzonitrile
• Synonyms: 3-(Aminomethyl)benzonitrile; 3-(Aminomethyl)benzonitrile; α-Amino-m-tolunitrile; 1-Aminomethyl-3-cyanobenzene; m-Cyanobenzylamine; 3-Cyanobenzylamine

Database IDs

• CAS Number: 10406-24-3
• MDL Number: MFCD06797832
• PubChem SID: 162034764
• PubChem CID: 457594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0132327
• LogD (pH = 7.4): -0.9435569
• Log P: 0.95511043
• Molar Refractivity: 40.253 cm^3
• Polarizability: 15.538709 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.527

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - C962295

3-Cyanobenzylamine is used in the preparation of indole and indazole derivatives as orexin receptor antagonists.

REFERENCES

• Schnute, M.E., et al.: Bioorg. Med. Chem. Lett., 20, 576 (2010)