N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide

• ChemBase ID: 243522
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(C(=O)NCCN(C)C)c(O)cccc1
• Canonical SMILES: CN(CCNC(=O)c1ccccc1O)C
• InChI: InChI=1S/C11H16N2O2/c1-13(2)8-7-12-11(15)9-5-3-4-6-10(9)14/h3-6,14H,7-8H2,1-2H3,(H,12,15)
• InChIKey: RUONZSDKKLBXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide
• Synonyms: N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide

Database IDs

• CAS Number: 91430-50-1
• MDL Number: MFCD06379298
• PubChem SID: 164299432
• PubChem CID: 4961723

CALCULATED PROPERTIES

• Acid pKa: 8.021472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4464265
• LogD (pH = 7.4): 0.24753803
• Log P: 0.61258185
• Molar Refractivity: 60.0331 cm^3
• Polarizability: 22.658783 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.894

Product Information

• Purity: 95%