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

• ChemBase ID: 29230
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: c1(cc(NCCOc2ccc(cc2)C)ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NCCOc1ccc(cc1)C
• InChI: InChI=1S/C16H18ClNO2/c1-12-3-6-14(7-4-12)20-10-9-18-13-5-8-16(19-2)15(17)11-13/h3-8,11,18H,9-10H2,1-2H3
• InChIKey: QCHSUWGFDPQBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687848
• PubChem SID: 160992537
• PubChem CID: 28308505

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.976419
• LogD (pH = 7.4): 4.0488615
• Log P: 4.0498686
• Molar Refractivity: 83.1132 cm^3
• Polarizability: 31.585867 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