2-(methylamino)-N-(quinolin-5-yl)acetamide dihydrochloride

• ChemBase ID: 125024
• Molecular Formular: C12H15Cl2N3O
• Molecular Mass: 288.173
• Monoisotopic Mass: 287.05921748
• SMILES: c1(NC(=O)CNC)c2c(nccc2)ccc1.Cl.Cl
• Canonical SMILES: CNCC(=O)Nc1cccc2c1cccn2.Cl.Cl
• InChI: InChI=1S/C12H13N3O.2ClH/c1-13-8-12(16)15-11-6-2-5-10-9(11)4-3-7-14-10;;/h2-7,13H,8H2,1H3,(H,15,16);2*1H
• InChIKey: RXCGHINCTUJWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(quinolin-5-yl)acetamide dihydrochloride
• IUPAC Traditional name: 2-(methylamino)-N-(quinolin-5-yl)acetamide dihydrochloride
• Synonyms: 2-(methylamino)-N-(quinolin-5-yl)acetamide dihydrochloride

Database IDs

• PubChem SID: 162219377
• PubChem CID: 52996775

CALCULATED PROPERTIES

• Acid pKa: 12.805229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9172248
• LogD (pH = 7.4): -0.20988159
• Log P: 0.87706137
• Molar Refractivity: 62.9766 cm^3
• Polarizability: 25.215303 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl