5-bromo-2-(2-propoxyethoxy)aniline

• ChemBase ID: 20590
• Molecular Formular: C11H16BrNO2
• Molecular Mass: 274.15424
• Monoisotopic Mass: 273.03644076
• SMILES: c1(cc(ccc1OCCOCCC)Br)N
• Canonical SMILES: CCCOCCOc1ccc(cc1N)Br
• InChI: InChI=1S/C11H16BrNO2/c1-2-5-14-6-7-15-11-4-3-9(12)8-10(11)13/h3-4,8H,2,5-7,13H2,1H3
• InChIKey: AUODNSRUTFMSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2-propoxyethoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(2-propoxyethoxy)aniline
• Synonyms: 5-Bromo-2-(2-propoxyethoxy)aniline

Database IDs

• MDL Number: MFCD08687067
• PubChem SID: 160983897
• PubChem CID: 26190411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5817127
• LogD (pH = 7.4): 2.5876794
• Log P: 2.5877562
• Molar Refractivity: 65.1605 cm^3
• Polarizability: 24.844889 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false