2-(benzyloxy)-N-[2-(2,4-di-tert-butylphenoxy)ethyl]aniline

• ChemBase ID: 29583
• Molecular Formular: C29H37NO2
• Molecular Mass: 431.60958
• Monoisotopic Mass: 431.28242943
• SMILES: c1(cc(C(C)(C)C)ccc1OCCNc1c(OCc2ccccc2)cccc1)C(C)(C)C
• Canonical SMILES: CC(c1cc(ccc1OCCNc1ccccc1OCc1ccccc1)C(C)(C)C)(C)C
• InChI: InChI=1S/C29H37NO2/c1-28(2,3)23-16-17-26(24(20-23)29(4,5)6)31-19-18-30-25-14-10-11-15-27(25)32-21-22-12-8-7-9-13-22/h7-17,20,30H,18-19,21H2,1-6H3
• InChIKey: CQTNPANULKCZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-N-[2-(2,4-di-tert-butylphenoxy)ethyl]aniline
• IUPAC Traditional name: 2-(benzyloxy)-N-[2-(2,4-di-tert-butylphenoxy)ethyl]aniline
• Synonyms: 2-(Benzyloxy)-N-{2-[2,4-di(tert-butyl)phenoxy]-ethyl}aniline

Database IDs

• MDL Number: MFCD10688178
• PubChem SID: 160992890
• PubChem CID: 28308928

CALCULATED PROPERTIES

• Acid pKa: 19.179403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.709108
• LogD (pH = 7.4): 7.74649
• Log P: 7.746988
• Molar Refractivity: 135.2116 cm^3
• Polarizability: 52.17731 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false