N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(2-phenoxyethoxy)aniline

• ChemBase ID: 29528
• Molecular Formular: C23H24ClNO3
• Molecular Mass: 397.89456
• Monoisotopic Mass: 397.14447131
• SMILES: c1(c(ccc(c1)OCCNc1c(OCCOc2ccccc2)cccc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1C)OCCNc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C23H24ClNO3/c1-18-17-20(11-12-21(18)24)26-14-13-25-22-9-5-6-10-23(22)28-16-15-27-19-7-3-2-4-8-19/h2-12,17,25H,13-16H2,1H3
• InChIKey: HLAATVBZVFSLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(2-phenoxyethoxy)aniline
• IUPAC Traditional name: N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(2-phenoxyethoxy)aniline
• Synonyms: N-[2-(4-Chloro-3-methylphenoxy)ethyl]-2-(2-phenoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10688123
• PubChem SID: 160992835
• PubChem CID: 28308867

CALCULATED PROPERTIES

• Acid pKa: 19.202656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.654833
• LogD (pH = 7.4): 5.6934032
• Log P: 5.6939178
• Molar Refractivity: 113.6654 cm^3
• Polarizability: 43.67428 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