4-amino-3-methylbutan-1-ol

• ChemBase ID: 284649
• Molecular Formular: C5H13NO
• Molecular Mass: 103.16282
• Monoisotopic Mass: 103.09971404
• SMILES: NCC(CCO)C
• Canonical SMILES: OCCC(CN)C
• InChI: InChI=1S/C5H13NO/c1-5(4-6)2-3-7/h5,7H,2-4,6H2,1H3
• InChIKey: QZSYAXJCRMECOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14582891
• PubChem SID: 180670180
• PubChem CID: 11332423

CALCULATED PROPERTIES

• Acid pKa: 15.964025
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3891647
• LogD (pH = 7.4): -2.7828202
• Log P: -0.37326565
• Molar Refractivity: 30.1927 cm^3
• Polarizability: 12.084012 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.665

Product Information

• Purity: 95%