N-[2-(diethylamino)ethyl]-4-hydroxybenzamide

• ChemBase ID: 274411
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=O)(c1ccc(cc1)O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1ccc(cc1)O)CC
• InChI: InChI=1S/C13H20N2O2/c1-3-15(4-2)10-9-14-13(17)11-5-7-12(16)8-6-11/h5-8,16H,3-4,9-10H2,1-2H3,(H,14,17)
• InChIKey: ROIPQARTTVUKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-4-hydroxybenzamide
• IUPAC Traditional name: N-[2-(diethylamino)ethyl]-4-hydroxybenzamide
• Synonyms: N-[2-(diethylamino)ethyl]-4-hydroxybenzamide

Database IDs

• MDL Number: MFCD00088476
• PubChem SID: 164330321
• PubChem CID: 198415

CALCULATED PROPERTIES

• Acid pKa: 8.373234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7159541
• LogD (pH = 7.4): -0.14706092
• Log P: 0.58425444
• Molar Refractivity: 69.5303 cm^3
• Polarizability: 26.336992 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.002

Product Information

• Purity: 95%