N,N-diethyl-4-isocyanoaniline

• ChemBase ID: 78033
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: [N+](#[C-])c1ccc(cc1)N(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1)[N+]#[C-])CC
• InChI: InChI=1S/C11H14N2/c1-4-13(5-2)11-8-6-10(12-3)7-9-11/h6-9H,4-5H2,1-2H3
• InChIKey: WWZBRTRCXPSQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-isocyanoaniline
• IUPAC Traditional name: N,N-diethyl-4-isocyanoaniline
• Synonyms: N,N-Diethyl-4-isocyanoaniline; 4-(Diethylamino)phenyl isocyanide 97+%

Database IDs

• CAS Number: 42549-09-7
• PubChem SID: 162042868
• PubChem CID: 11506542

CALCULATED PROPERTIES

• Acid pKa: 16.64841
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.52120954
• LogD (pH = 7.4): 0.52120924
• Log P: 0.52120924
• Molar Refractivity: 63.8652 cm^3
• Polarizability: 21.044807 Å^3
• Polar Surface Area: 7.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54°C

Safety Information

• Storage Warning: Harmful/Toxic