2-(dibenzylamino)propane-1,3-diol

• ChemBase ID: 293371
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: OCC(N(Cc1ccccc1)Cc1ccccc1)CO
• Canonical SMILES: OCC(N(Cc1ccccc1)Cc1ccccc1)CO
• InChI: InChI=1S/C17H21NO2/c19-13-17(14-20)18(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17,19-20H,11-14H2
• InChIKey: GFYRDQXZVIHUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dibenzylamino)propane-1,3-diol
• IUPAC Traditional name: 2-(dibenzylamino)propane-1,3-diol
• Synonyms: 2-(Dibenzylamino)propane-1,3-diol

Database IDs

• CAS Number: 246232-73-5
• PubChem SID: 180678902
• PubChem CID: 11011093

CALCULATED PROPERTIES

• Acid pKa: 14.737235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48840216
• LogD (pH = 7.4): 1.2745869
• Log P: 2.3186789
• Molar Refractivity: 81.4681 cm^3
• Polarizability: 31.913094 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%