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

• ChemBase ID: 20598
• Molecular Formular: C15H16BrNO
• Molecular Mass: 306.19764
• Monoisotopic Mass: 305.04152614
• SMILES: O(c1c(C(C)C)cccc1)c1c(cc(cc1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)Oc1ccccc1C(C)C
• InChI: InChI=1S/C15H16BrNO/c1-10(2)12-5-3-4-6-14(12)18-15-8-7-11(16)9-13(15)17/h3-10H,17H2,1-2H3
• InChIKey: PUNQFZDWPDMTRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687009
• PubChem SID: 160983905
• PubChem CID: 26190421

CALCULATED PROPERTIES

• Acid pKa: 19.974533
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6579766
• LogD (pH = 7.4): 4.658364
• Log P: 4.6583686
• Molar Refractivity: 78.8128 cm^3
• Polarizability: 29.930319 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false