3-amino-4-chloro-N-(2-hydroxyethyl)benzamide

• ChemBase ID: 123773
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: C(=O)(c1cc(c(cc1)Cl)N)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C9H11ClN2O2/c10-7-2-1-6(5-8(7)11)9(14)12-3-4-13/h1-2,5,13H,3-4,11H2,(H,12,14)
• InChIKey: DPMZPUIFRULOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 3-amino-4-chloro-N-(2-hydroxyethyl)benzamide
• Synonyms: 3-amino-4-chloro-N-(2-hydroxyethyl)benzamide

Database IDs

• PubChem SID: 162218126
• PubChem CID: 43345846

CALCULATED PROPERTIES

• Acid pKa: 14.7861
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.13249806
• LogD (pH = 7.4): 0.13257785
• Log P: 0.13257888
• Molar Refractivity: 55.8306 cm^3
• Polarizability: 20.547476 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true