4-(2-methylpropoxy)-N-{[4-(2-phenoxyethoxy)phenyl]methyl}aniline

• ChemBase ID: 29298
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: N(c1ccc(OCC(C)C)cc1)Cc1ccc(cc1)OCCOc1ccccc1
• Canonical SMILES: CC(COc1ccc(cc1)NCc1ccc(cc1)OCCOc1ccccc1)C
• InChI: InChI=1S/C25H29NO3/c1-20(2)19-29-25-14-10-22(11-15-25)26-18-21-8-12-24(13-9-21)28-17-16-27-23-6-4-3-5-7-23/h3-15,20,26H,16-19H2,1-2H3
• InChIKey: YPDFCVLCLALJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropoxy)-N-{[4-(2-phenoxyethoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 4-(2-methylpropoxy)-N-{[4-(2-phenoxyethoxy)phenyl]methyl}aniline
• Synonyms: 4-Isobutoxy-N-[4-(2-phenoxyethoxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10687904
• PubChem SID: 160992605
• PubChem CID: 28308598

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6373305
• LogD (pH = 7.4): 5.7419944
• Log P: 5.7435074
• Molar Refractivity: 118.0872 cm^3
• Polarizability: 45.599205 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