N-[2-(4-tert-butylphenoxy)ethyl]-4-phenoxyaniline

• ChemBase ID: 28867
• Molecular Formular: C24H27NO2
• Molecular Mass: 361.47668
• Monoisotopic Mass: 361.20417911
• SMILES: C(c1ccc(cc1)OCCNc1ccc(Oc2ccccc2)cc1)(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)OCCNc1ccc(cc1)Oc1ccccc1)(C)C
• InChI: InChI=1S/C24H27NO2/c1-24(2,3)19-9-13-21(14-10-19)26-18-17-25-20-11-15-23(16-12-20)27-22-7-5-4-6-8-22/h4-16,25H,17-18H2,1-3H3
• InChIKey: LRLZNANGQXHXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-tert-butylphenoxy)ethyl]-4-phenoxyaniline
• IUPAC Traditional name: N-[2-(4-tert-butylphenoxy)ethyl]-4-phenoxyaniline
• Synonyms: N-{2-[4-(tert-Butyl)phenoxy]ethyl}-4-phenoxyaniline

Database IDs

• MDL Number: MFCD10687557
• PubChem SID: 160992174
• PubChem CID: 28308032

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.0824785
• LogD (pH = 7.4): 6.1347084
• Log P: 6.135417
• Molar Refractivity: 111.7107 cm^3
• Polarizability: 43.088234 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false