3-amino-4-(dimethylamino)-N-methylbenzamide hydrochloride

• ChemBase ID: 121252
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: c1(c(ccc(C(=O)NC)c1)N(C)C)N.Cl
• Canonical SMILES: CNC(=O)c1ccc(c(c1)N)N(C)C.Cl
• InChI: InChI=1S/C10H15N3O.ClH/c1-12-10(14)7-4-5-9(13(2)3)8(11)6-7;/h4-6H,11H2,1-3H3,(H,12,14);1H
• InChIKey: GKOUWOOTWVWRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(dimethylamino)-N-methylbenzamide hydrochloride
• IUPAC Traditional name: 3-amino-4-(dimethylamino)-N-methylbenzamide hydrochloride
• Synonyms: 3-amino-4-(dimethylamino)-N-methylbenzamide hydrochloride

Database IDs

• PubChem SID: 162215605
• PubChem CID: 66521789

CALCULATED PROPERTIES

• Acid pKa: 15.766297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32363042
• LogD (pH = 7.4): 0.32664156
• Log P: 0.3266801
• Molar Refractivity: 59.1621 cm^3
• Polarizability: 20.964342 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl