3-[(3-methylphenyl)methoxy]aniline

• ChemBase ID: 273212
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1c(OCc2cc(ccc2)C)cccc1N
• Canonical SMILES: Cc1cccc(c1)COc1cccc(c1)N
• InChI: InChI=1S/C14H15NO/c1-11-4-2-5-12(8-11)10-16-14-7-3-6-13(15)9-14/h2-9H,10,15H2,1H3
• InChIKey: PFDQOMBDBSBDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043142
• PubChem SID: 164329122
• PubChem CID: 16770852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2109013
• LogD (pH = 7.4): 3.2243686
• Log P: 3.224543
• Molar Refractivity: 66.8754 cm^3
• Polarizability: 25.372278 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.271

Product Information

• Purity: 95%