2-[(dimethylamino)methyl]benzonitrile

• ChemBase ID: 249733
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: N#Cc1c(CN(C)C)cccc1
• Canonical SMILES: N#Cc1ccccc1CN(C)C
• InChI: InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3
• InChIKey: LCBWEMRQKBKAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]benzonitrile
• IUPAC Traditional name: 2-[(dimethylamino)methyl]benzonitrile
• Synonyms: 2-[(dimethylamino)methyl]benzonitrile

Database IDs

• CAS Number: 53369-76-9
• MDL Number: MFCD07324818
• PubChem SID: 164305643
• PubChem CID: 4962636

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.12367552
• LogD (pH = 7.4): 1.4699904
• Log P: 1.7707387
• Molar Refractivity: 50.3223 cm^3
• Polarizability: 19.23193 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.549

Product Information

• Purity: 95%