{2-hydroxy-3-[2-(propan-2-yloxy)ethoxy]propyl}(methyl)amine

• ChemBase ID: 263081
• Molecular Formular: C9H21NO3
• Molecular Mass: 191.26794
• Monoisotopic Mass: 191.15214354
• SMILES: C(O)(CNC)COCCOC(C)C
• Canonical SMILES: CNCC(COCCOC(C)C)O
• InChI: InChI=1S/C9H21NO3/c1-8(2)13-5-4-12-7-9(11)6-10-3/h8-11H,4-7H2,1-3H3
• InChIKey: FUHULVUERYRKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-hydroxy-3-[2-(propan-2-yloxy)ethoxy]propyl}(methyl)amine
• IUPAC Traditional name: [2-hydroxy-3-(2-isopropoxyethoxy)propyl](methyl)amine
• Synonyms: {2-hydroxy-3-[2-(propan-2-yloxy)ethoxy]propyl}(methyl)amine

Database IDs

• MDL Number: MFCD11135173
• PubChem SID: 164318991
• PubChem CID: 43188064

CALCULATED PROPERTIES

• Acid pKa: 14.10797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.340334
• LogD (pH = 7.4): -2.3979597
• Log P: -0.14378145
• Molar Refractivity: 51.9103 cm^3
• Polarizability: 20.848492 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.491

Product Information

• Purity: 95%