2-amino-2-methylbut-3-en-1-ol

• ChemBase ID: 279198
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: C(C=C)(N)(CO)C
• Canonical SMILES: CC(C=C)(CO)N
• InChI: InChI=1S/C5H11NO/c1-3-5(2,6)4-7/h3,7H,1,4,6H2,2H3
• InChIKey: WXARLVIOYBONPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methylbut-3-en-1-ol
• IUPAC Traditional name: 2-amino-2-methylbut-3-en-1-ol
• Synonyms: 2-amino-2-methylbut-3-en-1-ol

Database IDs

• MDL Number: MFCD19206236
• PubChem SID: 164335108
• PubChem CID: 21698825

CALCULATED PROPERTIES

• Acid pKa: 14.749432
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2339015
• LogD (pH = 7.4): -2.311341
• Log P: -0.24396731
• Molar Refractivity: 29.6822 cm^3
• Polarizability: 11.844081 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.342

Product Information

• Purity: 95%