N-[2-(2,4-di-tert-butylphenoxy)ethyl]-3-ethoxyaniline

• ChemBase ID: 29491
• Molecular Formular: C24H35NO2
• Molecular Mass: 369.5402
• Monoisotopic Mass: 369.26677937
• SMILES: c1(cc(C(C)(C)C)ccc1OCCNc1cc(OCC)ccc1)C(C)(C)C
• Canonical SMILES: CCOc1cccc(c1)NCCOc1ccc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C24H35NO2/c1-8-26-20-11-9-10-19(17-20)25-14-15-27-22-13-12-18(23(2,3)4)16-21(22)24(5,6)7/h9-13,16-17,25H,8,14-15H2,1-7H3
• InChIKey: XQAJVEFJKNRQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-di-tert-butylphenoxy)ethyl]-3-ethoxyaniline
• IUPAC Traditional name: N-[2-(2,4-di-tert-butylphenoxy)ethyl]-3-ethoxyaniline
• Synonyms: N-{2-[2,4-Di(tert-butyl)phenoxy]ethyl}-3-ethoxyaniline

Database IDs

• MDL Number: MFCD10688091
• PubChem SID: 160992798
• PubChem CID: 28308825

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.3723636
• LogD (pH = 7.4): 6.3792343
• Log P: 6.379323
• Molar Refractivity: 115.3476 cm^3
• Polarizability: 44.395752 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false