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

• ChemBase ID: 28897
• Molecular Formular: C15H15Cl2NO
• Molecular Mass: 296.1917
• Monoisotopic Mass: 295.05306947
• SMILES: c1(cc(NCCOc2cc(ccc2)C)ccc1Cl)Cl
• Canonical SMILES: Cc1cccc(c1)OCCNc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H15Cl2NO/c1-11-3-2-4-13(9-11)19-8-7-18-12-5-6-14(16)15(17)10-12/h2-6,9-10,18H,7-8H2,1H3
• InChIKey: BYZKHCKLUVOIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-[2-(3-methylphenoxy)ethyl]aniline
• IUPAC Traditional name: 3,4-dichloro-N-[2-(3-methylphenoxy)ethyl]aniline
• Synonyms: 3,4-Dichloro-N-[2-(3-methylphenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD10687577
• PubChem SID: 160992204
• PubChem CID: 28308057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8076005
• LogD (pH = 7.4): 4.811534
• Log P: 4.8115845
• Molar Refractivity: 81.4548 cm^3
• Polarizability: 30.938253 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