2-(tert-butoxy)aniline

• ChemBase ID: 275483
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: O(c1c(N)cccc1)C(C)(C)C
• Canonical SMILES: Nc1ccccc1OC(C)(C)C
• InChI: InChI=1S/C10H15NO/c1-10(2,3)12-9-7-5-4-6-8(9)11/h4-7H,11H2,1-3H3
• InChIKey: OPLRGDWRAZQGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)aniline
• IUPAC Traditional name: 2-(tert-butoxy)aniline
• Synonyms: 2-(tert-butoxy)aniline

Database IDs

• MDL Number: MFCD11196192
• PubChem SID: 164331393
• PubChem CID: 14763309

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0042524
• LogD (pH = 7.4): 2.0401309
• Log P: 2.0406082
• Molar Refractivity: 51.0272 cm^3
• Polarizability: 19.520695 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%