5-bromo-2-[4-(butan-2-yl)phenoxy]aniline

• ChemBase ID: 20630
• Molecular Formular: C16H18BrNO
• Molecular Mass: 320.22422
• Monoisotopic Mass: 319.0571762
• SMILES: c1(c(cc(cc1)Br)N)Oc1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)Oc1ccc(cc1N)Br)C
• InChI: InChI=1S/C16H18BrNO/c1-3-11(2)12-4-7-14(8-5-12)19-16-9-6-13(17)10-15(16)18/h4-11H,3,18H2,1-2H3
• InChIKey: FZHJIPFVVHPMIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[4-(butan-2-yl)phenoxy]aniline
• IUPAC Traditional name: 5-bromo-2-[4-(sec-butyl)phenoxy]aniline
• Synonyms: 5-Bromo-2-[4-(sec-butyl)phenoxy]aniline

Database IDs

• MDL Number: MFCD08686958
• PubChem SID: 160983937
• PubChem CID: 45075294

CALCULATED PROPERTIES

• Acid pKa: 19.98017
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.102568
• LogD (pH = 7.4): 5.102933
• Log P: 5.1029377
• Molar Refractivity: 83.4138 cm^3
• Polarizability: 31.761953 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false