1-amino-3-methylbutan-2-ol

• ChemBase ID: 269508
• Molecular Formular: C5H13NO
• Molecular Mass: 103.16282
• Monoisotopic Mass: 103.09971404
• SMILES: C(C(C)C)(O)CN
• Canonical SMILES: NCC(C(C)C)O
• InChI: InChI=1S/C5H13NO/c1-4(2)5(7)3-6/h4-5,7H,3,6H2,1-2H3
• InChIKey: KYUPIHBUKDNZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09260580
• PubChem SID: 164325418
• PubChem CID: 22348641

CALCULATED PROPERTIES

• Acid pKa: 14.614309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0075905
• LogD (pH = 7.4): -2.140327
• Log P: -0.011490631
• Molar Refractivity: 29.6255 cm^3
• Polarizability: 12.084012 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.058

Product Information

• Purity: 95%