N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-phenoxyethoxy)aniline

• ChemBase ID: 29529
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: c1(c(OCCOc2ccccc2)cccc1)NCCOc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(OCCNc2ccccc2OCCOc2ccccc2)cc(c1)C
• InChI: InChI=1S/C24H27NO3/c1-19-16-20(2)18-22(17-19)26-13-12-25-23-10-6-7-11-24(23)28-15-14-27-21-8-4-3-5-9-21/h3-11,16-18,25H,12-15H2,1-2H3
• InChIKey: VSBJSFYSVQJMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-phenoxyethoxy)aniline
• IUPAC Traditional name: N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-phenoxyethoxy)aniline
• Synonyms: N-[2-(3,5-Dimethylphenoxy)ethyl]-2-(2-phenoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10688124
• PubChem SID: 160992836
• PubChem CID: 28308868

CALCULATED PROPERTIES

• Acid pKa: 19.202656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5642095
• LogD (pH = 7.4): 5.60278
• Log P: 5.603295
• Molar Refractivity: 113.9018 cm^3
• Polarizability: 43.60331 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false