3-amino-N-[2-(dimethylamino)ethyl]-2-hydroxy-N-methylbenzamide

• ChemBase ID: 796564
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: c1(c(c(ccc1)N)O)C(=O)N(C)CCN(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1O)N)CCN(C)C
• InChI: InChI=1S/C12H19N3O2/c1-14(2)7-8-15(3)12(17)9-5-4-6-10(13)11(9)16/h4-6,16H,7-8,13H2,1-3H3
• InChIKey: XCABUJBVVXRQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[2-(dimethylamino)ethyl]-2-hydroxy-N-methylbenzamide
• IUPAC Traditional name: 3-amino-N-[2-(dimethylamino)ethyl]-2-hydroxy-N-methylbenzamide
• Synonyms: 3-AMino-N-(2-(diMethylaMino)ethyl)-2-hydroxy-N-MethylbenzaMide

Database IDs

• CAS Number: 464913-13-1

CALCULATED PROPERTIES

• Acid pKa: 9.12922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0491974
• LogD (pH = 7.4): -0.29762027
• Log P: 0.41377047
• Molar Refractivity: 69.6302 cm^3
• Polarizability: 25.645916 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%