N-[2-(4-tert-butylphenoxy)ethyl]-4-(2-phenylethoxy)aniline

• ChemBase ID: 29407
• Molecular Formular: C26H31NO2
• Molecular Mass: 389.52984
• Monoisotopic Mass: 389.23547924
• SMILES: C(c1ccc(cc1)OCCNc1ccc(cc1)OCCc1ccccc1)(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)OCCNc1ccc(cc1)OCCc1ccccc1)(C)C
• InChI: InChI=1S/C26H31NO2/c1-26(2,3)22-9-13-24(14-10-22)29-20-18-27-23-11-15-25(16-12-23)28-19-17-21-7-5-4-6-8-21/h4-16,27H,17-20H2,1-3H3
• InChIKey: NOQOUFDCJTZIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688010
• PubChem SID: 160992714
• PubChem CID: 28308724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.3210783
• LogD (pH = 7.4): 6.487987
• Log P: 6.490593
• Molar Refractivity: 121.3007 cm^3
• Polarizability: 46.641724 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