[(2-chlorophenyl)methyl][2-(2,4-dimethylphenoxy)ethyl]amine

• ChemBase ID: 28771
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: c1(c(ccc(c1)C)OCCNCc1c(Cl)cccc1)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCNCc1ccccc1Cl
• InChI: InChI=1S/C17H20ClNO/c1-13-7-8-17(14(2)11-13)20-10-9-19-12-15-5-3-4-6-16(15)18/h3-8,11,19H,9-10,12H2,1-2H3
• InChIKey: XLCHQXLHTXLVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl][2-(2,4-dimethylphenoxy)ethyl]amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl][2-(2,4-dimethylphenoxy)ethyl]amine
• Synonyms: N-(2-Chlorobenzyl)-2-(2,4-dimethylphenoxy)-1-ethanamine

Database IDs

• MDL Number: MFCD10687488
• PubChem SID: 160992078
• PubChem CID: 28307906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9975004
• LogD (pH = 7.4): 3.6688056
• Log P: 4.806532
• Molar Refractivity: 84.7454 cm^3
• Polarizability: 33.051846 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false