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

• ChemBase ID: 29359
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c1(c(C)cccc1)OCCNc1ccc(cc1)OCCOc1ccccc1
• Canonical SMILES: Cc1ccccc1OCCNc1ccc(cc1)OCCOc1ccccc1
• InChI: InChI=1S/C23H25NO3/c1-19-7-5-6-10-23(19)27-16-15-24-20-11-13-22(14-12-20)26-18-17-25-21-8-3-2-4-9-21/h2-14,24H,15-18H2,1H3
• InChIKey: QGMIUPGWQYBXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687964
• PubChem SID: 160992666
• PubChem CID: 28308674

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9231706
• LogD (pH = 7.4): 5.0873194
• Log P: 5.0898733
• Molar Refractivity: 108.8606 cm^3
• Polarizability: 41.835854 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