4-bromo-2,6-diethylaniline

• ChemBase ID: 56098
• Molecular Formular: C10H14BrN
• Molecular Mass: 228.12886
• Monoisotopic Mass: 227.03096145
• SMILES: c1(c(c(cc(c1)Br)CC)N)CC
• Canonical SMILES: CCc1cc(Br)cc(c1N)CC
• InChI: InChI=1S/C10H14BrN/c1-3-7-5-9(11)6-8(4-2)10(7)12/h5-6H,3-4,12H2,1-2H3
• InChIKey: BEJYDMQQZUACPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-diethylaniline
• IUPAC Traditional name: 4-bromo-2,6-diethylaniline
• Synonyms: (4-Bromo-2,6-diethylphenyl)amine

Database IDs

• CAS Number: 56746-19-1
• MDL Number: MFCD00059266
• PubChem SID: 162060861
• PubChem CID: 611452

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8243823
• LogD (pH = 7.4): 3.8289936
• Log P: 3.8290527
• Molar Refractivity: 57.6656 cm^3
• Polarizability: 21.395794 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false