3-amino-4-chloro-N-[2-(dimethylamino)ethyl]benzamide dihydrochloride

• ChemBase ID: 264479
• Molecular Formular: C11H18Cl3N3O
• Molecular Mass: 314.63912
• Monoisotopic Mass: 313.05154525
• SMILES: C(=O)(c1cc(c(cc1)Cl)N)NCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)N)Cl)C.Cl.Cl
• InChI: InChI=1S/C11H16ClN3O.2ClH/c1-15(2)6-5-14-11(16)8-3-4-9(12)10(13)7-8;;/h3-4,7H,5-6,13H2,1-2H3,(H,14,16);2*1H
• InChIKey: YTDJVQOYNHVKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-[2-(dimethylamino)ethyl]benzamide dihydrochloride
• IUPAC Traditional name: 3-amino-4-chloro-N-[2-(dimethylamino)ethyl]benzamide dihydrochloride
• Synonyms: 3-amino-4-chloro-N-[2-(dimethylamino)ethyl]benzamide dihydrochloride

Database IDs

• MDL Number: MFCD13368227
• PubChem SID: 164320389
• PubChem CID: 47002212

CALCULATED PROPERTIES

• Acid pKa: 14.87566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0465596
• LogD (pH = 7.4): -0.29787832
• Log P: 0.8413254
• Molar Refractivity: 67.5574 cm^3
• Polarizability: 25.07918 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.236

Product Information

• Purity: 95%