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

• ChemBase ID: 124068
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: C(=O)(c1cc(c(cc1)Cl)N)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C10H13ClN2O2/c1-13(4-5-14)10(15)7-2-3-8(11)9(12)6-7/h2-3,6,14H,4-5,12H2,1H3
• InChIKey: XJMSMXNCQJCRNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218421
• PubChem CID: 43345858

CALCULATED PROPERTIES

• Acid pKa: 15.574233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35616818
• LogD (pH = 7.4): 0.35625386
• Log P: 0.35625497
• Molar Refractivity: 60.7273 cm^3
• Polarizability: 22.374079 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true