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

• ChemBase ID: 123769
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1(C(=O)N(CCO)C)c(cc(cc1)N)Cl
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1Cl)N)C
• InChI: InChI=1S/C10H13ClN2O2/c1-13(4-5-14)10(15)8-3-2-7(12)6-9(8)11/h2-3,6,14H,4-5,12H2,1H3
• InChIKey: QAVQMUAUJOVNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218122
• PubChem CID: 43345853

CALCULATED PROPERTIES

• Acid pKa: 15.574232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3555253
• LogD (pH = 7.4): 0.35624576
• Log P: 0.35625497
• Molar Refractivity: 60.7273 cm^3
• Polarizability: 22.38455 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true