5-bromo-2-[2-(2-methoxyethoxy)ethoxy]aniline

• ChemBase ID: 20572
• Molecular Formular: C11H16BrNO3
• Molecular Mass: 290.15364
• Monoisotopic Mass: 289.03135538
• SMILES: c1(cc(ccc1OCCOCCOC)Br)N
• Canonical SMILES: COCCOCCOc1ccc(cc1N)Br
• InChI: InChI=1S/C11H16BrNO3/c1-14-4-5-15-6-7-16-11-3-2-9(12)8-10(11)13/h2-3,8H,4-7,13H2,1H3
• InChIKey: ABCIHQBDRQTRIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[2-(2-methoxyethoxy)ethoxy]aniline
• IUPAC Traditional name: 5-bromo-2-[2-(2-methoxyethoxy)ethoxy]aniline
• Synonyms: 5-Bromo-2-[2-(2-methoxyethoxy)ethoxy]aniline

Database IDs

• MDL Number: MFCD08687013
• PubChem SID: 160983879
• PubChem CID: 26190373

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6565027
• LogD (pH = 7.4): 1.6613876
• Log P: 1.6614501
• Molar Refractivity: 66.9314 cm^3
• Polarizability: 25.603123 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false