2-{[(4-ethoxyphenyl)amino]methyl}phenol

• ChemBase ID: 232466
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1(CNc2ccc(cc2)OCC)c(O)cccc1
• Canonical SMILES: CCOc1ccc(cc1)NCc1ccccc1O
• InChI: InChI=1S/C15H17NO2/c1-2-18-14-9-7-13(8-10-14)16-11-12-5-3-4-6-15(12)17/h3-10,16-17H,2,11H2,1H3
• InChIKey: DLGWUDJVBCRQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-ethoxyphenyl)amino]methyl}phenol
• IUPAC Traditional name: 2-{[(4-ethoxyphenyl)amino]methyl}phenol
• Synonyms: 2-[(4-Ethoxy-phenylamino)-methyl]-phenol

Database IDs

• CAS Number: 104768-31-2
• MDL Number: MFCD00020061
• PubChem SID: 164288376
• PubChem CID: 853654

CALCULATED PROPERTIES

• Acid pKa: 9.230815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9778264
• LogD (pH = 7.4): 3.0585005
• Log P: 3.0660684
• Molar Refractivity: 74.0571 cm^3
• Polarizability: 27.870562 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.004

Product Information

• Purity: 95%