4-[(dimethylamino)methyl]benzonitrile

• ChemBase ID: 249505
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: N#Cc1ccc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)C#N)C
• InChI: InChI=1S/C10H12N2/c1-12(2)8-10-5-3-9(7-11)4-6-10/h3-6H,8H2,1-2H3
• InChIKey: QCSOEUMGZOKXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]benzonitrile
• IUPAC Traditional name: 4-[(dimethylamino)methyl]benzonitrile
• Synonyms: 4-[(dimethylamino)methyl]benzonitrile

Database IDs

• CAS Number: 35525-86-1
• MDL Number: MFCD00029578
• PubChem SID: 164305415
• PubChem CID: 826329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2189329
• LogD (pH = 7.4): 0.5003479
• Log P: 1.7707387
• Molar Refractivity: 50.3223 cm^3
• Polarizability: 19.231539 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): 1.409

Product Information

• Purity: 95%