2-(dibenzylamino)ethan-1-ol

• ChemBase ID: 110607
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: OCCN(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: OCCN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C16H19NO/c18-12-11-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,18H,11-14H2
• InChIKey: WTTWSMJHJFNCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dibenzylamino)ethan-1-ol
• IUPAC Traditional name: 2-(dibenzylamino)ethanol
• Synonyms: 2-(dibenzylamino)ethan-1-ol; N,N-DIBENZYLETHANOLAMINE

Database IDs

• CAS Number: 101-06-4
• MDL Number: MFCD00020574
• PubChem SID: 162096157
• PubChem CID: 22657

CALCULATED PROPERTIES

• Acid pKa: 15.591957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.010398954
• LogD (pH = 7.4): 1.746115
• Log P: 2.9490137
• Molar Refractivity: 75.5056 cm^3
• Polarizability: 29.488356 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 3.175

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05215689

MP Biomedicals Rare Chemical collection