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

• ChemBase ID: 29535
• Molecular Formular: C26H31NO3
• Molecular Mass: 405.52924
• Monoisotopic Mass: 405.23039386
• SMILES: N(c1c(OCCOc2ccccc2)cccc1)Cc1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)CNc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C26H31NO3/c1-2-3-9-18-28-24-16-14-22(15-17-24)21-27-25-12-7-8-13-26(25)30-20-19-29-23-10-5-4-6-11-23/h4-8,10-17,27H,2-3,9,18-21H2,1H3
• InChIKey: OSJBALRKSASOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688130
• PubChem SID: 160992842
• PubChem CID: 28308875

CALCULATED PROPERTIES

• Acid pKa: 19.000061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2445884
• LogD (pH = 7.4): 6.2673736
• Log P: 6.2676716
• Molar Refractivity: 122.8176 cm^3
• Polarizability: 47.446842 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false