2-methyl-1-[(oxan-4-yl)amino]propan-2-ol

• ChemBase ID: 277532
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: N(CC(O)(C)C)C1CCOCC1
• Canonical SMILES: CC(CNC1CCOCC1)(O)C
• InChI: InChI=1S/C9H19NO2/c1-9(2,11)7-10-8-3-5-12-6-4-8/h8,10-11H,3-7H2,1-2H3
• InChIKey: JRCNNLWYWYAKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[(oxan-4-yl)amino]propan-2-ol
• IUPAC Traditional name: 2-methyl-1-(oxan-4-ylamino)propan-2-ol
• Synonyms: 2-methyl-1-(oxan-4-ylamino)propan-2-ol

Database IDs

• MDL Number: MFCD12802033
• PubChem SID: 164333442
• PubChem CID: 53534947

CALCULATED PROPERTIES

• Acid pKa: 15.031271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4516242
• LogD (pH = 7.4): -2.8875003
• Log P: -0.2246427
• Molar Refractivity: 48.5182 cm^3
• Polarizability: 19.416607 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.651

Product Information

• Purity: 95%