2-(2-amino-5-methylphenoxy)-N,N-dimethylacetamide hydrochloride

• ChemBase ID: 262524
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: C(=O)(N(C)C)COc1c(ccc(c1)C)N.Cl
• Canonical SMILES: Cc1ccc(c(c1)OCC(=O)N(C)C)N.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-8-4-5-9(12)10(6-8)15-7-11(14)13(2)3;/h4-6H,7,12H2,1-3H3;1H
• InChIKey: IPUNVISDPHGGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-5-methylphenoxy)-N,N-dimethylacetamide hydrochloride
• IUPAC Traditional name: 2-(2-amino-5-methylphenoxy)-N,N-dimethylacetamide hydrochloride
• Synonyms: 2-(2-amino-5-methylphenoxy)-N,N-dimethylacetamide hydrochloride

Database IDs

• MDL Number: MFCD12913188
• PubChem SID: 164318434
• PubChem CID: 45792102

CALCULATED PROPERTIES

• Acid pKa: 16.646296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55602103
• LogD (pH = 7.4): 0.6176175
• Log P: 0.6184628
• Molar Refractivity: 59.963 cm^3
• Polarizability: 22.486921 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.874

Product Information

• Purity: 95%