4-(4-tert-butylphenoxy)-2-methylaniline

• ChemBase ID: 20548
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1(c(ccc(c1)Oc1ccc(C(C)(C)C)cc1)N)C
• Canonical SMILES: Nc1ccc(cc1C)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H21NO/c1-12-11-15(9-10-16(12)18)19-14-7-5-13(6-8-14)17(2,3)4/h5-11H,18H2,1-4H3
• InChIKey: NEPDLCJXOCBLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687199
• PubChem SID: 160983855
• PubChem CID: 26190340

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6822696
• LogD (pH = 7.4): 4.7028165
• Log P: 4.7030845
• Molar Refractivity: 80.7063 cm^3
• Polarizability: 30.89125 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