N-[2-(4-ethylphenoxy)ethyl]-2-(2-phenoxyethoxy)aniline

• ChemBase ID: 29532
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: c1(c(OCCOc2ccccc2)cccc1)NCCOc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)OCCNc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C24H27NO3/c1-2-20-12-14-22(15-13-20)26-17-16-25-23-10-6-7-11-24(23)28-19-18-27-21-8-4-3-5-9-21/h3-15,25H,2,16-19H2,1H3
• InChIKey: CIVFQCXYMHCWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethylphenoxy)ethyl]-2-(2-phenoxyethoxy)aniline
• IUPAC Traditional name: N-[2-(4-ethylphenoxy)ethyl]-2-(2-phenoxyethoxy)aniline
• Synonyms: N-[2-(4-Ethylphenoxy)ethyl]-2-(2-phenoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10688127
• PubChem SID: 160992839
• PubChem CID: 28308871

CALCULATED PROPERTIES

• Acid pKa: 19.202656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.495357
• LogD (pH = 7.4): 5.5339274
• Log P: 5.534442
• Molar Refractivity: 113.4616 cm^3
• Polarizability: 43.680717 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false