3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-4-methylaniline

• ChemBase ID: 29079
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: c1(cc(NCCOc2ccc(cc2)OC)ccc1C)Cl
• Canonical SMILES: COc1ccc(cc1)OCCNc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C16H18ClNO2/c1-12-3-4-13(11-16(12)17)18-9-10-20-15-7-5-14(19-2)6-8-15/h3-8,11,18H,9-10H2,1-2H3
• InChIKey: VTFNBUXBUGZSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-4-methylaniline
• IUPAC Traditional name: 3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-4-methylaniline
• Synonyms: 3-Chloro-N-[2-(4-methoxyphenoxy)ethyl]-4-methylaniline

Database IDs

• MDL Number: MFCD10687715
• PubChem SID: 160992386
• PubChem CID: 28308324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.030297
• LogD (pH = 7.4): 4.0496163
• Log P: 4.0498686
• Molar Refractivity: 83.1132 cm^3
• Polarizability: 31.564018 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