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

• ChemBase ID: 29449
• Molecular Formular: C28H43NO2
• Molecular Mass: 425.64652
• Monoisotopic Mass: 425.32937962
• SMILES: c1(cc(C(C)(C)C)ccc1OCCNc1cc(OCCCCCC)ccc1)C(C)(C)C
• Canonical SMILES: CCCCCCOc1cccc(c1)NCCOc1ccc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C28H43NO2/c1-8-9-10-11-18-30-24-14-12-13-23(21-24)29-17-19-31-26-16-15-22(27(2,3)4)20-25(26)28(5,6)7/h12-16,20-21,29H,8-11,17-19H2,1-7H3
• InChIKey: GHLBTPXHULRYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688049
• PubChem SID: 160992756
• PubChem CID: 28308772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.228599
• LogD (pH = 7.4): 8.235463
• Log P: 8.235551
• Molar Refractivity: 133.6746 cm^3
• Polarizability: 51.780132 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false