4-(2-phenoxyethoxy)-N-(2-phenylethyl)aniline

• ChemBase ID: 29362
• Molecular Formular: C22H23NO2
• Molecular Mass: 333.42352
• Monoisotopic Mass: 333.17287898
• SMILES: N(c1ccc(cc1)OCCOc1ccccc1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNc1ccc(cc1)OCCOc1ccccc1
• InChI: InChI=1S/C22H23NO2/c1-3-7-19(8-4-1)15-16-23-20-11-13-22(14-12-20)25-18-17-24-21-9-5-2-6-10-21/h1-14,23H,15-18H2
• InChIKey: AFIMBALRGKFWRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenoxyethoxy)-N-(2-phenylethyl)aniline
• IUPAC Traditional name: 4-(2-phenoxyethoxy)-N-(2-phenylethyl)aniline
• Synonyms: N-Phenethyl-4-(2-phenoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10687967
• PubChem SID: 160992669
• PubChem CID: 28308677

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4173255
• LogD (pH = 7.4): 4.9326615
• Log P: 4.9455366
• Molar Refractivity: 102.6348 cm^3
• Polarizability: 39.34048 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false