2-methyl-2-[(methylamino)methyl]propane-1,3-diol

• ChemBase ID: 240786
• Molecular Formular: C6H15NO2
• Molecular Mass: 133.1888
• Monoisotopic Mass: 133.11027873
• SMILES: C(CNC)(CO)(CO)C
• Canonical SMILES: OCC(CNC)(CO)C
• InChI: InChI=1S/C6H15NO2/c1-6(4-8,5-9)3-7-2/h7-9H,3-5H2,1-2H3
• InChIKey: JPDWOAOVCHLDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(methylamino)methyl]propane-1,3-diol
• IUPAC Traditional name: 2-methyl-2-[(methylamino)methyl]propane-1,3-diol
• Synonyms: 2-methyl-2-[(methylamino)methyl]propane-1,3-diol

Database IDs

• MDL Number: MFCD19220415
• PubChem SID: 164296696
• PubChem CID: 15348371

CALCULATED PROPERTIES

• Acid pKa: 14.709225
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.3124814
• LogD (pH = 7.4): -3.2590497
• Log P: -1.1321168
• Molar Refractivity: 36.3851 cm^3
• Polarizability: 14.554339 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.464

Product Information

• Purity: 95%