N-benzyl-2-{2-[(2-hydroxyethyl)amino]ethoxy}acetamide

• ChemBase ID: 161562
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C(COCC(=O)NCc1ccccc1)NCCO
• Canonical SMILES: OCCNCCOCC(=O)NCc1ccccc1
• InChI: InChI=1S/C13H20N2O3/c16-8-6-14-7-9-18-11-13(17)15-10-12-4-2-1-3-5-12/h1-5,14,16H,6-11H2,(H,15,17)
• InChIKey: TZOFVHKPHPZUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-{2-[(2-hydroxyethyl)amino]ethoxy}acetamide
• IUPAC Traditional name: N-benzyl-2-{2-[(2-hydroxyethyl)amino]ethoxy}acetamide
• Synonyms: N-Benzyl-2-[2-[(2-hydroxyethyl)amino]ethoxy]acetamide

Database IDs

• PubChem SID: 162255697
• PubChem CID: 71313824

CALCULATED PROPERTIES

• Acid pKa: 15.099699
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3076527
• LogD (pH = 7.4): -1.7800182
• Log P: -0.3107661
• Molar Refractivity: 69.4453 cm^3
• Polarizability: 27.267569 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B279025

An impurity of Levocetirizine (C281106).