3-methoxy-N-(2-phenoxyethyl)aniline

• ChemBase ID: 29018
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1c(NCCOc2ccccc2)cccc1OC
• Canonical SMILES: COc1cccc(c1)NCCOc1ccccc1
• InChI: InChI=1S/C15H17NO2/c1-17-15-9-5-6-13(12-15)16-10-11-18-14-7-3-2-4-8-14/h2-9,12,16H,10-11H2,1H3
• InChIKey: WLRRLKCQBNHXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-(2-phenoxyethyl)aniline
• IUPAC Traditional name: 3-methoxy-N-(2-phenoxyethyl)aniline
• Synonyms: 3-Methoxy-N-(2-phenoxyethyl)aniline

Database IDs

• MDL Number: MFCD03210909
• PubChem SID: 160992325
• PubChem CID: 28308214

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9253633
• LogD (pH = 7.4): 2.932313
• Log P: 2.9324024
• Molar Refractivity: 73.2672 cm^3
• Polarizability: 27.949839 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false