2-(4-tert-butylphenoxy)aniline

• ChemBase ID: 19546
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(Oc2ccc(C(C)(C)C)cc2)c(N)cccc1
• Canonical SMILES: Nc1ccccc1Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H19NO/c1-16(2,3)12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)17/h4-11H,17H2,1-3H3
• InChIKey: YGZXSSOPRWYUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)aniline
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)aniline
• Synonyms: 2-[4-(tert-Butyl)phenoxy]aniline

Database IDs

• MDL Number: MFCD08272035
• PubChem SID: 160982853
• PubChem CID: 26189124

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1875772
• LogD (pH = 7.4): 4.189637
• Log P: 4.1896634
• Molar Refractivity: 75.6651 cm^3
• Polarizability: 29.126966 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