[2-(2,6-dimethylphenoxy)ethyl](methyl)amine

• ChemBase ID: 29252
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(c(cccc1C)C)OCCNC
• Canonical SMILES: CNCCOc1c(C)cccc1C
• InChI: InChI=1S/C11H17NO/c1-9-5-4-6-10(2)11(9)13-8-7-12-3/h4-6,12H,7-8H2,1-3H3
• InChIKey: KFWKGYLRGRMIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,6-dimethylphenoxy)ethyl](methyl)amine
• IUPAC Traditional name: [2-(2,6-dimethylphenoxy)ethyl](methyl)amine
• Synonyms: N-[2-(2,6-Dimethylphenoxy)ethyl]-N-methylamine; 2-(2,6-dimethylphenoxy)-N-methylethanamine

Database IDs

• CAS Number: 14573-22-9
• MDL Number: MFCD08753014
• PubChem SID: 160992559
• PubChem CID: 541687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7000903
• LogD (pH = 7.4): 0.36650267
• Log P: 2.478014
• Molar Refractivity: 55.328 cm^3
• Polarizability: 21.605944 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false