4-(3-tert-butylphenoxy)aniline

• ChemBase ID: 20142
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(C(C)(C)C)cc(Oc2ccc(N)cc2)ccc1
• Canonical SMILES: Nc1ccc(cc1)Oc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C16H19NO/c1-16(2,3)12-5-4-6-15(11-12)18-14-9-7-13(17)8-10-14/h4-11H,17H2,1-3H3
• InChIKey: NHFNZSYJILMERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butylphenoxy)aniline
• IUPAC Traditional name: 4-(3-tert-butylphenoxy)aniline
• Synonyms: 4-[3-(tert-Butyl)phenoxy]aniline

Database IDs

• MDL Number: MFCD08687171
• PubChem SID: 160983449
• PubChem CID: 26189738

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.165045
• LogD (pH = 7.4): 4.1893444
• Log P: 4.1896634
• Molar Refractivity: 75.6651 cm^3
• Polarizability: 29.125452 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