N-[2-(2,6-dimethylphenoxy)ethyl]-2-methoxyaniline

• ChemBase ID: 29123
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c1(c(cccc1C)C)OCCNc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NCCOc1c(C)cccc1C
• InChI: InChI=1S/C17H21NO2/c1-13-7-6-8-14(2)17(13)20-12-11-18-15-9-4-5-10-16(15)19-3/h4-10,18H,11-12H2,1-3H3
• InChIKey: ZNLUHISWCQNSID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,6-dimethylphenoxy)ethyl]-2-methoxyaniline
• IUPAC Traditional name: N-[2-(2,6-dimethylphenoxy)ethyl]-2-methoxyaniline
• Synonyms: N-[2-(2,6-Dimethylphenoxy)ethyl]-2-methoxyaniline

Database IDs

• MDL Number: MFCD10687752
• PubChem SID: 160992430
• PubChem CID: 28308374

CALCULATED PROPERTIES

• Acid pKa: 19.252748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.91738
• LogD (pH = 7.4): 3.958692
• Log P: 3.959245
• Molar Refractivity: 83.3496 cm^3
• Polarizability: 31.484673 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