5-amino-2-[(2-hydroxyethyl)(methyl)amino]benzamide

• ChemBase ID: 120860
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: c1(c(ccc(c1)N)N(CCO)C)C(=O)N
• Canonical SMILES: OCCN(c1ccc(cc1C(=O)N)N)C
• InChI: InChI=1S/C10H15N3O2/c1-13(4-5-14)9-3-2-7(11)6-8(9)10(12)15/h2-3,6,14H,4-5,11H2,1H3,(H2,12,15)
• InChIKey: QWAYQHLJJQAVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-[(2-hydroxyethyl)(methyl)amino]benzamide
• IUPAC Traditional name: 5-amino-2-[(2-hydroxyethyl)(methyl)amino]benzamide
• Synonyms: 5-amino-2-((2-hydroxyethyl)(methyl)amino)benzamide

Database IDs

• PubChem SID: 162215213
• PubChem CID: 56828499

CALCULATED PROPERTIES

• Acid pKa: 14.856214
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6654769
• LogD (pH = 7.4): -0.58817923
• Log P: -0.587098
• Molar Refractivity: 60.5577 cm^3
• Polarizability: 21.607506 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true