3-amino-4-methoxy-3-methylbutan-1-ol

• ChemBase ID: 235218
• Molecular Formular: C6H15NO2
• Molecular Mass: 133.1888
• Monoisotopic Mass: 133.11027873
• SMILES: C(N)(CCO)(COC)C
• Canonical SMILES: COCC(CCO)(N)C
• InChI: InChI=1S/C6H15NO2/c1-6(7,3-4-8)5-9-2/h8H,3-5,7H2,1-2H3
• InChIKey: OSKKFJANHDTOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxy-3-methylbutan-1-ol
• IUPAC Traditional name: 3-amino-4-methoxy-3-methylbutan-1-ol
• Synonyms: 3-amino-4-methoxy-3-methylbutan-1-ol

Database IDs

• MDL Number: MFCD21184408
• PubChem SID: 164291128
• PubChem CID: 65240020

CALCULATED PROPERTIES

• Acid pKa: 15.911846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.960027
• LogD (pH = 7.4): -3.1094584
• Log P: -0.9622329
• Molar Refractivity: 36.4284 cm^3
• Polarizability: 14.625383 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.646

Product Information

• Purity: 95%