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

• ChemBase ID: 29301
• Molecular Formular: C26H39NO2
• Molecular Mass: 397.59336
• Monoisotopic Mass: 397.29807949
• SMILES: c1(cc(C(C)(C)C)ccc1OCCNc1ccc(OCC(C)C)cc1)C(C)(C)C
• Canonical SMILES: CC(COc1ccc(cc1)NCCOc1ccc(cc1C(C)(C)C)C(C)(C)C)C
• InChI: InChI=1S/C26H39NO2/c1-19(2)18-29-22-12-10-21(11-13-22)27-15-16-28-24-14-9-20(25(3,4)5)17-23(24)26(6,7)8/h9-14,17,19,27H,15-16,18H2,1-8H3
• InChIKey: LGNVRVRBFBHFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687907
• PubChem SID: 160992608
• PubChem CID: 28308602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.097199
• LogD (pH = 7.4): 7.26421
• Log P: 7.266818
• Molar Refractivity: 124.3432 cm^3
• Polarizability: 48.08657 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