3-[(4-methylphenyl)methoxy]aniline

• ChemBase ID: 273114
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1c(OCc2ccc(cc2)C)cccc1N
• Canonical SMILES: Cc1ccc(cc1)COc1cccc(c1)N
• InChI: InChI=1S/C14H15NO/c1-11-5-7-12(8-6-11)10-16-14-4-2-3-13(15)9-14/h2-9H,10,15H2,1H3
• InChIKey: DCFWNBWAFKVXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)methoxy]aniline
• IUPAC Traditional name: 3-[(4-methylphenyl)methoxy]aniline
• Synonyms: 3-[(4-methylphenyl)methoxy]aniline

Database IDs

• MDL Number: MFCD09036969
• PubChem SID: 164329024
• PubChem CID: 16776024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.212837
• LogD (pH = 7.4): 3.2243938
• Log P: 3.224543
• Molar Refractivity: 66.8754 cm^3
• Polarizability: 25.37223 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 3.271

Product Information

• Purity: 95%