3-[(2-phenoxyethoxy)methyl]aniline

• ChemBase ID: 259863
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1c(N)cccc1COCCOc1ccccc1
• Canonical SMILES: Nc1cccc(c1)COCCOc1ccccc1
• InChI: InChI=1S/C15H17NO2/c16-14-6-4-5-13(11-14)12-17-9-10-18-15-7-2-1-3-8-15/h1-8,11H,9-10,12,16H2
• InChIKey: NWDSOSRWKMNJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-phenoxyethoxy)methyl]aniline
• IUPAC Traditional name: 3-[(2-phenoxyethoxy)methyl]aniline
• Synonyms: 3-[(2-phenoxyethoxy)methyl]aniline

Database IDs

• MDL Number: MFCD09807261
• PubChem SID: 164315773
• PubChem CID: 20119774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.649015
• LogD (pH = 7.4): 2.6639524
• Log P: 2.6641462
• Molar Refractivity: 72.8777 cm^3
• Polarizability: 27.961075 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.551

Product Information

• Purity: 95%