2,4-dichloro-N-[2-(4-methoxyphenyl)ethyl]aniline

• ChemBase ID: 28991
• Molecular Formular: C15H15Cl2NO
• Molecular Mass: 296.1917
• Monoisotopic Mass: 295.05306947
• SMILES: c1(cc(ccc1NCCc1ccc(cc1)OC)Cl)Cl
• Canonical SMILES: COc1ccc(cc1)CCNc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H15Cl2NO/c1-19-13-5-2-11(3-6-13)8-9-18-15-7-4-12(16)10-14(15)17/h2-7,10,18H,8-9H2,1H3
• InChIKey: QVUKSLQVRMVRDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-[2-(4-methoxyphenyl)ethyl]aniline
• IUPAC Traditional name: 2,4-dichloro-N-[2-(4-methoxyphenyl)ethyl]aniline
• Synonyms: 2,4-Dichloro-N-(4-methoxyphenethyl)aniline

Database IDs

• MDL Number: MFCD10687649
• PubChem SID: 160992298
• PubChem CID: 28308152

CALCULATED PROPERTIES

• Acid pKa: 19.455238
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.506096
• LogD (pH = 7.4): 4.5095325
• Log P: 4.5095763
• Molar Refractivity: 81.6922 cm^3
• Polarizability: 30.911186 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false