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

• ChemBase ID: 269661
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: C(=O)(c1cc(c(cc1)Cl)N)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C10H13ClN2O2/c1-15-5-4-13-10(14)7-2-3-8(11)9(12)6-7/h2-3,6H,4-5,12H2,1H3,(H,13,14)
• InChIKey: KYMAFAXMZBNNQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043417
• PubChem SID: 164325571
• PubChem CID: 16771117

CALCULATED PROPERTIES

• Acid pKa: 14.861528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.77561694
• LogD (pH = 7.4): 0.77570426
• Log P: 0.7757054
• Molar Refractivity: 60.5818 cm^3
• Polarizability: 22.44333 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.027

Product Information

• Purity: 95%