2-amino-6-tert-butyl-4-methylphenol

• ChemBase ID: 31260
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(c(c(cc(c1)C)N)O)C(C)(C)C
• Canonical SMILES: Cc1cc(N)c(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C11H17NO/c1-7-5-8(11(2,3)4)10(13)9(12)6-7/h5-6,13H,12H2,1-4H3
• InChIKey: QUFHKFVBPSAABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-tert-butyl-4-methylphenol
• IUPAC Traditional name: 2-amino-6-tert-butyl-4-methylphenol
• Synonyms: 2-Amino-6-tert-butyl-4-methyl-phenol

Database IDs

• MDL Number: MFCD09039556
• PubChem SID: 160994567
• PubChem CID: 596458

CALCULATED PROPERTIES

• Acid pKa: 11.325392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7878373
• LogD (pH = 7.4): 2.8975635
• Log P: 2.8992321
• Molar Refractivity: 56.4464 cm^3
• Polarizability: 21.132631 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false