4-bromo-N-ethyl-3-methylaniline

• ChemBase ID: 308380
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: c1(c(ccc(c1)NCC)Br)C
• Canonical SMILES: CCNc1ccc(c(c1)C)Br
• InChI: InChI=1S/C9H12BrN/c1-3-11-8-4-5-9(10)7(2)6-8/h4-6,11H,3H2,1-2H3
• InChIKey: VSAYZAYGQJLJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-ethyl-3-methylaniline
• IUPAC Traditional name: 4-bromo-N-ethyl-3-methylaniline
• Synonyms: (4-bromo-3-methylphenyl)ethylamine

Database IDs

• MDL Number: MFCD10686617

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9928038
• LogD (pH = 7.4): 3.0837138
• Log P: 3.085006
• Molar Refractivity: 53.6644 cm^3
• Polarizability: 19.645374 Å^3
• Polar Surface Area: 12.03 Å^2