2-{4-[(dimethylamino)methyl]phenyl}benzonitrile

• ChemBase ID: 254164
• Molecular Formular: C16H16N2
• Molecular Mass: 236.31164
• Monoisotopic Mass: 236.13134852
• SMILES: N#Cc1c(c2ccc(CN(C)C)cc2)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C16H16N2/c1-18(2)12-13-7-9-14(10-8-13)16-6-4-3-5-15(16)11-17/h3-10H,12H2,1-2H3
• InChIKey: IVTBYGAHXYCWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(dimethylamino)methyl]phenyl}benzonitrile
• IUPAC Traditional name: 2-{4-[(dimethylamino)methyl]phenyl}benzonitrile
• Synonyms: 4'-[(dimethylamino)methyl]-1,1'-biphenyl-2-carbonitrile

Database IDs

• MDL Number: MFCD09802084
• PubChem SID: 164310074
• PubChem CID: 25323907

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3032313
• LogD (pH = 7.4): 1.9624671
• Log P: 3.4179642
• Molar Refractivity: 75.4585 cm^3
• Polarizability: 30.311192 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.297

Product Information

• Purity: 95%