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

• ChemBase ID: 28865
• Molecular Formular: C20H19NO
• Molecular Mass: 289.37096
• Monoisotopic Mass: 289.14666423
• SMILES: O(c1ccc(NCCc2ccccc2)cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C20H19NO/c1-3-7-17(8-4-1)15-16-21-18-11-13-20(14-12-18)22-19-9-5-2-6-10-19/h1-14,21H,15-16H2
• InChIKey: GUDHZZAXTMGZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06408201
• PubChem SID: 160992172
• PubChem CID: 4712130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7392383
• LogD (pH = 7.4): 4.9558434
• Log P: 4.9594455
• Molar Refractivity: 91.8602 cm^3
• Polarizability: 35.072323 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false