5-bromo-2-(2-phenylethoxy)aniline

• ChemBase ID: 20573
• Molecular Formular: C14H14BrNO
• Molecular Mass: 292.17106
• Monoisotopic Mass: 291.02587607
• SMILES: c1(cc(ccc1OCCc1ccccc1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)OCCc1ccccc1
• InChI: InChI=1S/C14H14BrNO/c15-12-6-7-14(13(16)10-12)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2
• InChIKey: DPPFSEGQZOGWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687049
• PubChem SID: 160983880
• PubChem CID: 26190375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7619681
• LogD (pH = 7.4): 3.7684522
• Log P: 3.7685356
• Molar Refractivity: 74.212 cm^3
• Polarizability: 28.044529 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false