N-[2-(2-chlorophenoxy)ethyl]-2,4,6-trimethylaniline

• ChemBase ID: 28886
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: c1(c(cc(cc1C)C)C)NCCOc1c(Cl)cccc1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)NCCOc1ccccc1Cl
• InChI: InChI=1S/C17H20ClNO/c1-12-10-13(2)17(14(3)11-12)19-8-9-20-16-7-5-4-6-15(16)18/h4-7,10-11,19H,8-9H2,1-3H3
• InChIKey: VCSLJAMZCGNSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenoxy)ethyl]-2,4,6-trimethylaniline
• IUPAC Traditional name: N-[2-(2-chlorophenoxy)ethyl]-2,4,6-trimethylaniline
• Synonyms: N-[2-(2-Chlorophenoxy)ethyl]-2,4,6-trimethylaniline

Database IDs

• MDL Number: MFCD10687569
• PubChem SID: 160992193
• PubChem CID: 28308045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1953616
• LogD (pH = 7.4): 5.2338686
• Log P: 5.2343826
• Molar Refractivity: 86.7324 cm^3
• Polarizability: 32.60086 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false