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

• ChemBase ID: 29373
• Molecular Formular: C29H29NO3
• Molecular Mass: 439.54546
• Monoisotopic Mass: 439.21474379
• SMILES: N(c1ccc(cc1)OCCOc1ccccc1)Cc1cc(OCCc2ccccc2)ccc1
• Canonical SMILES: c1ccc(cc1)CCOc1cccc(c1)CNc1ccc(cc1)OCCOc1ccccc1
• InChI: InChI=1S/C29H29NO3/c1-3-8-24(9-4-1)18-19-31-29-13-7-10-25(22-29)23-30-26-14-16-28(17-15-26)33-21-20-32-27-11-5-2-6-12-27/h1-17,22,30H,18-21,23H2
• InChIKey: MXUFHPUBMZLXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687978
• PubChem SID: 160992680
• PubChem CID: 28308687

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.408823
• LogD (pH = 7.4): 6.510868
• Log P: 6.5123386
• Molar Refractivity: 133.7106 cm^3
• Polarizability: 51.45419 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false