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

• ChemBase ID: 29531
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: c1(c(ccc(c1)C)C)OCCNc1c(OCCOc2ccccc2)cccc1
• Canonical SMILES: Cc1ccc(c(c1)OCCNc1ccccc1OCCOc1ccccc1)C
• InChI: InChI=1S/C24H27NO3/c1-19-12-13-20(2)24(18-19)27-15-14-25-22-10-6-7-11-23(22)28-17-16-26-21-8-4-3-5-9-21/h3-13,18,25H,14-17H2,1-2H3
• InChIKey: AABDLCDARUAIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688126
• PubChem SID: 160992838
• PubChem CID: 28308870

CALCULATED PROPERTIES

• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 19.202637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5642104
• LogD (pH = 7.4): 5.60278
• Log P: 5.603295
• Molar Refractivity: 113.9018 cm^3
• Polarizability: 43.60379 Å^3
• Polar Surface Area: 39.72 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false