3-{[(4-methoxyphenyl)methoxy]methyl}aniline

• ChemBase ID: 264876
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1c(N)cccc1COCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)COCc1cccc(c1)N
• InChI: InChI=1S/C15H17NO2/c1-17-15-7-5-12(6-8-15)10-18-11-13-3-2-4-14(16)9-13/h2-9H,10-11,16H2,1H3
• InChIKey: LLBHXAMYNYNDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-methoxyphenyl)methoxy]methyl}aniline
• IUPAC Traditional name: 3-{[(4-methoxyphenyl)methoxy]methyl}aniline
• Synonyms: 3-{[(4-methoxyphenyl)methoxy]methyl}aniline

Database IDs

• MDL Number: MFCD11147554
• PubChem SID: 164320786
• PubChem CID: 28491010

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5693052
• LogD (pH = 7.4): 2.5866723
• Log P: 2.5868986
• Molar Refractivity: 73.4013 cm^3
• Polarizability: 27.954525 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 1.99

Product Information

• Purity: 95%