[2-hydroxy-3-(prop-2-en-1-yloxy)propyl](methyl)amine

• ChemBase ID: 13434
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(C(CNC)O)OCC=C
• Canonical SMILES: CNCC(COCC=C)O
• InChI: InChI=1S/C7H15NO2/c1-3-4-10-6-7(9)5-8-2/h3,7-9H,1,4-6H2,2H3
• InChIKey: GVUKYWNSUGHMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-(prop-2-en-1-yloxy)propyl](methyl)amine
• IUPAC Traditional name: [2-hydroxy-3-(prop-2-en-1-yloxy)propyl](methyl)amine
• Synonyms: 1-Allyloxy-3-methylamino-propan-2-ol

Database IDs

• MDL Number: MFCD00462797
• PubChem SID: 160976741
• PubChem CID: 3152610

CALCULATED PROPERTIES

• Acid pKa: 14.107331
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3354905
• LogD (pH = 7.4): -2.3931074
• Log P: -0.1389391
• Molar Refractivity: 40.8621 cm^3
• Polarizability: 16.219807 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false