2-methyl-3-(phenoxymethyl)aniline

• ChemBase ID: 285514
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1(c(COc2ccccc2)cccc1N)C
• Canonical SMILES: Cc1c(cccc1N)COc1ccccc1
• InChI: InChI=1S/C14H15NO/c1-11-12(6-5-9-14(11)15)10-16-13-7-3-2-4-8-13/h2-9H,10,15H2,1H3
• InChIKey: PAOUJMKWJRFKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(phenoxymethyl)aniline
• IUPAC Traditional name: 2-methyl-3-(phenoxymethyl)aniline
• Synonyms: 2-methyl-3-(phenoxymethyl)aniline

Database IDs

• MDL Number: MFCD12186477
• PubChem SID: 180671045
• PubChem CID: 43509310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2102203
• LogD (pH = 7.4): 3.2243598
• Log P: 3.224543
• Molar Refractivity: 66.8754 cm^3
• Polarizability: 25.372398 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.001

Product Information

• Purity: 95%