3-amino-N,N-bis(2-hydroxyethyl)benzamide

• ChemBase ID: 123774
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: C(=O)(c1cc(N)ccc1)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)N)CCO
• InChI: InChI=1S/C11H16N2O3/c12-10-3-1-2-9(8-10)11(16)13(4-6-14)5-7-15/h1-3,8,14-15H,4-7,12H2
• InChIKey: ODYLQZRDIXKWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-bis(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 3-amino-N,N-bis(2-hydroxyethyl)benzamide
• Synonyms: 3-amino-N,N-bis(2-hydroxyethyl)benzamide

Database IDs

• PubChem SID: 162218127
• PubChem CID: 21238514

CALCULATED PROPERTIES

• Acid pKa: 15.272477
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9400994
• LogD (pH = 7.4): -0.9379196
• Log P: -0.9378917
• Molar Refractivity: 62.2148 cm^3
• Polarizability: 22.939236 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true