N-(4-hydroxyphenyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 264962
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: C(=O)(Nc1ccc(cc1)O)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1ccc(cc1)O.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-10-6-9(13)11-7-2-4-8(12)5-3-7;/h2-5,10,12H,6H2,1H3,(H,11,13);1H
• InChIKey: ILXFINPATTYONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(4-hydroxyphenyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(4-hydroxyphenyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD14705685
• PubChem SID: 164320872
• PubChem CID: 47002334

CALCULATED PROPERTIES

• Acid pKa: 9.499722
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3823764
• LogD (pH = 7.4): -0.7101364
• Log P: 0.16707726
• Molar Refractivity: 51.0362 cm^3
• Polarizability: 19.182169 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): -0.076

Product Information

• Purity: 95%