5-bromo-2-(2-methoxy-4-methylphenoxy)aniline

• ChemBase ID: 20632
• Molecular Formular: C14H14BrNO2
• Molecular Mass: 308.17046
• Monoisotopic Mass: 307.02079069
• SMILES: O(c1c(cc(cc1)Br)N)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1Oc1ccc(cc1N)Br
• InChI: InChI=1S/C14H14BrNO2/c1-9-3-5-13(14(7-9)17-2)18-12-6-4-10(15)8-11(12)16/h3-8H,16H2,1-2H3
• InChIKey: HTMVNSQRGMMTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2-methoxy-4-methylphenoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(2-methoxy-4-methylphenoxy)aniline
• Synonyms: 5-Bromo-2-(2-methoxy-4-methylphenoxy)aniline

Database IDs

• MDL Number: MFCD08687014
• PubChem SID: 160983939
• PubChem CID: 26190484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7688146
• LogD (pH = 7.4): 3.7691061
• Log P: 3.7691097
• Molar Refractivity: 76.1264 cm^3
• Polarizability: 28.819122 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.929281

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false