2-[benzyl(2-hydroxyethyl)amino]ethan-1-ol

• ChemBase ID: 40607
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: N(Cc1ccccc1)(CCO)CCO
• Canonical SMILES: OCCN(Cc1ccccc1)CCO
• InChI: InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2
• InChIKey: MIZIOHLLYXVEHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(2-hydroxyethyl)amino]ethan-1-ol
• IUPAC Traditional name: ethanol, 2,2'-(benzylimino)di-
• Synonyms: 2-[Benzyl(2-hydroxyethyl)amino]-1-ethanol; 2-[Benzyl(2-hydroxyethyl)amino]ethan-1-ol; 2,2'-(Benzylimino)diethanol; N-Benzyldiethanolamine; N,N-Bis(2-hydroxyethyl)benzylamine 95+%

Database IDs

• CAS Number: 101-32-6
• MDL Number: MFCD00020587
• PubChem SID: 162045370
• PubChem CID: 7553

CALCULATED PROPERTIES

• Acid pKa: 15.2914095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.347343
• LogD (pH = 7.4): -0.5974554
• Log P: 0.53443855
• Molar Refractivity: 57.1853 cm^3
• Polarizability: 22.297846 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%