5-bromo-2-[2-methyl-5-(propan-2-yl)phenoxy]aniline

• ChemBase ID: 20602
• Molecular Formular: C16H18BrNO
• Molecular Mass: 320.22422
• Monoisotopic Mass: 319.0571762
• SMILES: c1(Oc2c(cc(cc2)Br)N)cc(ccc1C)C(C)C
• Canonical SMILES: Brc1ccc(c(c1)N)Oc1cc(ccc1C)C(C)C
• InChI: InChI=1S/C16H18BrNO/c1-10(2)12-5-4-11(3)16(8-12)19-15-7-6-13(17)9-14(15)18/h4-10H,18H2,1-3H3
• InChIKey: WKYRPLJGYBDELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[2-methyl-5-(propan-2-yl)phenoxy]aniline
• IUPAC Traditional name: 5-bromo-2-(5-isopropyl-2-methylphenoxy)aniline
• Synonyms: 5-Bromo-2-(5-isopropyl-2-methylphenoxy)aniline

Database IDs

• MDL Number: MFCD08687008
• PubChem SID: 160983909
• PubChem CID: 26190427

CALCULATED PROPERTIES

• Acid pKa: 19.975374
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1713676
• LogD (pH = 7.4): 5.171785
• Log P: 5.17179
• Molar Refractivity: 83.854 cm^3
• Polarizability: 31.688578 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false