4-amino-N-(2-hydroxyethyl)-N-methylbenzamide

• ChemBase ID: 123525
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1ccc(N)cc1)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C10H14N2O2/c1-12(6-7-13)10(14)8-2-4-9(11)5-3-8/h2-5,13H,6-7,11H2,1H3
• InChIKey: QOCMQBSNSKYHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2-hydroxyethyl)-N-methylbenzamide
• IUPAC Traditional name: 4-amino-N-(2-hydroxyethyl)-N-methylbenzamide
• Synonyms: 4-amino-N-(2-hydroxyethyl)-N-methylbenzamide

Database IDs

• PubChem SID: 162217878
• PubChem CID: 43345855

CALCULATED PROPERTIES

• Acid pKa: 15.574233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25096148
• LogD (pH = 7.4): -0.24782981
• Log P: -0.24778973
• Molar Refractivity: 55.9225 cm^3
• Polarizability: 20.453678 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true