3-methoxy-N-[2-(4-methylphenoxy)ethyl]aniline

• ChemBase ID: 29019
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1c(NCCOc2ccc(cc2)C)cccc1OC
• Canonical SMILES: COc1cccc(c1)NCCOc1ccc(cc1)C
• InChI: InChI=1S/C16H19NO2/c1-13-6-8-15(9-7-13)19-11-10-17-14-4-3-5-16(12-14)18-2/h3-9,12,17H,10-11H2,1-2H3
• InChIKey: ONUUVVKSMFXRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-[2-(4-methylphenoxy)ethyl]aniline
• IUPAC Traditional name: 3-methoxy-N-[2-(4-methylphenoxy)ethyl]aniline
• Synonyms: 3-Methoxy-N-[2-(4-methylphenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD10687669
• PubChem SID: 160992326
• PubChem CID: 28308215

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4387848
• LogD (pH = 7.4): 3.4457343
• Log P: 3.4458237
• Molar Refractivity: 78.3084 cm^3
• Polarizability: 29.715221 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false