4-phenoxy-N-{[3-(2-phenoxyethoxy)phenyl]methyl}aniline

• ChemBase ID: 28869
• Molecular Formular: C27H25NO3
• Molecular Mass: 411.4923
• Monoisotopic Mass: 411.18344367
• SMILES: N(c1ccc(Oc2ccccc2)cc1)Cc1cc(OCCOc2ccccc2)ccc1
• Canonical SMILES: c1ccc(cc1)OCCOc1cccc(c1)CNc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C27H25NO3/c1-3-9-24(10-4-1)29-18-19-30-27-13-7-8-22(20-27)21-28-23-14-16-26(17-15-23)31-25-11-5-2-6-12-25/h1-17,20,28H,18-19,21H2
• InChIKey: LGRXZEMKFQFPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxy-N-{[3-(2-phenoxyethoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 4-phenoxy-N-{[3-(2-phenoxyethoxy)phenyl]methyl}aniline
• Synonyms: 4-Phenoxy-N-[3-(2-phenoxyethoxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10687559
• PubChem SID: 160992176
• PubChem CID: 28308034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.125942
• LogD (pH = 7.4): 6.156755
• Log P: 6.1571627
• Molar Refractivity: 124.1206 cm^3
• Polarizability: 47.900787 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