3-[(2-methylphenyl)methoxy]aniline

• ChemBase ID: 273702
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1(COc2cc(N)ccc2)c(C)cccc1
• Canonical SMILES: Nc1cccc(c1)OCc1ccccc1C
• InChI: InChI=1S/C14H15NO/c1-11-5-2-3-6-12(11)10-16-14-8-4-7-13(15)9-14/h2-9H,10,15H2,1H3
• InChIKey: CFASJXOXPAEGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylphenyl)methoxy]aniline
• IUPAC Traditional name: 3-[(2-methylphenyl)methoxy]aniline
• Synonyms: 3-[(2-methylphenyl)methoxy]aniline

Database IDs

• MDL Number: MFCD09048341
• PubChem SID: 164329612
• PubChem CID: 16775910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2108665
• LogD (pH = 7.4): 3.224368
• Log P: 3.224543
• Molar Refractivity: 66.8754 cm^3
• Polarizability: 25.372593 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 3.221

Product Information

• Purity: 95%