N,N-diethyl-4-methylaniline

• ChemBase ID: 90057
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: N(c1ccc(cc1)C)(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1)C)CC
• InChI: InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
• InChIKey: HKJNHYJTVPWVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-methylaniline
• IUPAC Traditional name: N,N-diethyl-4-methylaniline
• Synonyms: N,N-Diethyl-p-toluidine; N,N-Diethyl-4-methylaniline; N,N-DIETHYL-p-TOLUIDINE

Database IDs

• CAS Number: 613-48-9
• EC Number: 210-345-0
• MDL Number: MFCD00015113
• PubChem SID: 162076912
• PubChem CID: 69177

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4550781
• LogD (pH = 7.4): 3.2758665
• Log P: 3.308327
• Molar Refractivity: 55.025 cm^3
• Polarizability: 20.648623 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103°C/10mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 05207010

MP Biomedicals Rare Chemical collection