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

• ChemBase ID: 123772
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1cc(N)ccc1)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)N)C
• InChI: InChI=1S/C10H14N2O2/c1-12(5-6-13)10(14)8-3-2-4-9(11)7-8/h2-4,7,13H,5-6,11H2,1H3
• InChIKey: VGKOQCOYUJTHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-hydroxyethyl)-N-methylbenzamide
• IUPAC Traditional name: 3-amino-N-(2-hydroxyethyl)-N-methylbenzamide
• Synonyms: 3-amino-N-(2-hydroxyethyl)-N-methylbenzamide

Database IDs

• PubChem SID: 162218125
• PubChem CID: 43345857

CALCULATED PROPERTIES

• Acid pKa: 15.574233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25013527
• LogD (pH = 7.4): -0.24781933
• Log P: -0.24778973
• Molar Refractivity: 55.9225 cm^3
• Polarizability: 20.4545 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true