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

• ChemBase ID: 28695
• Molecular Formular: C29H29NO2
• Molecular Mass: 423.54606
• Monoisotopic Mass: 423.21982917
• SMILES: c1(CNc2cc(OCCc3ccccc3)ccc2)c(OCCc2ccccc2)cccc1
• Canonical SMILES: c1ccc(cc1)CCOc1cccc(c1)NCc1ccccc1OCCc1ccccc1
• InChI: InChI=1S/C29H29NO2/c1-3-10-24(11-4-1)18-20-31-28-16-9-15-27(22-28)30-23-26-14-7-8-17-29(26)32-21-19-25-12-5-2-6-13-25/h1-17,22,30H,18-21,23H2
• InChIKey: ZPERCMBVKUXNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687414
• PubChem SID: 160992002
• PubChem CID: 28307777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.878165
• LogD (pH = 7.4): 6.881382
• Log P: 6.881423
• Molar Refractivity: 132.526 cm^3
• Polarizability: 50.735905 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false