N-benzyl-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide

• ChemBase ID: 112188
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: OCC[N+]([O-])(CCO)Cc1ccccc1
• Canonical SMILES: OCC[N+](Cc1ccccc1)(CCO)[O-]
• InChI: InChI=1S/C11H17NO3/c13-8-6-12(15,7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2
• InChIKey: UTHKQMVYZRWSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide
• IUPAC Traditional name: N-benzyl-2-hydroxy-N-(2-hydroxyethyl)ethanamine oxide
• Synonyms: BENZYL-di-β-HYDROXY ETHYLAMINE-N-OXIDE

Database IDs

• CAS Number: 15831-62-6
• PubChem SID: 162097210
• PubChem CID: 264998

CALCULATED PROPERTIES

• Acid pKa: 14.407356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5899373
• LogD (pH = 7.4): -0.5899367
• Log P: -0.5899366
• Molar Refractivity: 59.2302 cm^3
• Polarizability: 22.439333 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222852

MP Biomedicals Rare Chemical collection