[3-(2,4-dimethylphenoxy)-2-hydroxypropyl](methyl)amine

• ChemBase ID: 10982
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1c(OCC(O)CNC)c(cc(c1)C)C
• Canonical SMILES: CNCC(COc1ccc(cc1C)C)O
• InChI: InChI=1S/C12H19NO2/c1-9-4-5-12(10(2)6-9)15-8-11(14)7-13-3/h4-6,11,13-14H,7-8H2,1-3H3
• InChIKey: CCXZHDCWFJMQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,4-dimethylphenoxy)-2-hydroxypropyl](methyl)amine
• IUPAC Traditional name: [3-(2,4-dimethylphenoxy)-2-hydroxypropyl](methyl)amine
• Synonyms: 1-(2,4-Dimethylphenoxy)-3-methylamino-propan-2-ol

Database IDs

• CAS Number: 5267-00-5
• MDL Number: MFCD00449241
• PubChem SID: 160974289
• PubChem CID: 2838452

CALCULATED PROPERTIES

• Acid pKa: 14.08884
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3242102
• LogD (pH = 7.4): -0.2237237
• Log P: 1.847679
• Molar Refractivity: 61.2905 cm^3
• Polarizability: 24.046396 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false