2-[(diethylamino)methyl]benzonitrile

• ChemBase ID: 250191
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: N#Cc1c(CN(CC)CC)cccc1
• Canonical SMILES: CCN(Cc1ccccc1C#N)CC
• InChI: InChI=1S/C12H16N2/c1-3-14(4-2)10-12-8-6-5-7-11(12)9-13/h5-8H,3-4,10H2,1-2H3
• InChIKey: RXOWGZSDKIPFGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339551
• PubChem SID: 164306101
• PubChem CID: 7130776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.06499976
• LogD (pH = 7.4): 1.8229289
• Log P: 2.4843547
• Molar Refractivity: 59.8195 cm^3
• Polarizability: 22.92523 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 2.607

Product Information

• Purity: 95%