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

• ChemBase ID: 29533
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: N(c1c(OCCOc2ccccc2)cccc1)CC(Oc1ccc(cc1)C)CC
• Canonical SMILES: CCC(Oc1ccc(cc1)C)CNc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C25H29NO3/c1-3-21(29-23-15-13-20(2)14-16-23)19-26-24-11-7-8-12-25(24)28-18-17-27-22-9-5-4-6-10-22/h4-16,21,26H,3,17-19H2,1-2H3
• InChIKey: BFEWOYCUOJYRIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688128
• PubChem SID: 160992840
• PubChem CID: 46736317

CALCULATED PROPERTIES

• Acid pKa: 18.970852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.9852104
• LogD (pH = 7.4): 6.0283914
• Log P: 6.0289707
• Molar Refractivity: 117.8034 cm^3
• Polarizability: 45.526573 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