2,6-bis(dimethylamino)benzonitrile

• ChemBase ID: 81180
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: N#Cc1c(cccc1N(C)C)N(C)C
• Canonical SMILES: N#Cc1c(cccc1N(C)C)N(C)C
• InChI: InChI=1S/C11H15N3/c1-13(2)10-6-5-7-11(14(3)4)9(10)8-12/h5-7H,1-4H3
• InChIKey: ACOQDKIUGAKZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(dimethylamino)benzonitrile
• IUPAC Traditional name: 2,6-bis(dimethylamino)benzonitrile
• Synonyms: 2,6-Bis(dimethylamino)benzonitrile

Database IDs

• CAS Number: 20926-04-9
• MDL Number: MFCD00173838
• PubChem SID: 162068299
• PubChem CID: 2777022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0450475
• LogD (pH = 7.4): 2.045425
• Log P: 2.0454297
• Molar Refractivity: 60.6368 cm^3
• Polarizability: 21.809572 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73°C

Safety Information

• Storage Warning: Harmful