1-amino-4-methylpentan-2-ol

• ChemBase ID: 265866
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: NCC(CC(C)C)O
• Canonical SMILES: NCC(CC(C)C)O
• InChI: InChI=1S/C6H15NO/c1-5(2)3-6(8)4-7/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: IOZUWBDNSBSOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-methylpentan-2-ol
• IUPAC Traditional name: 1-amino-4-methylpentan-2-ol
• Synonyms: 1-amino-4-methylpentan-2-ol

Database IDs

• MDL Number: MFCD12169408
• PubChem SID: 164321776
• PubChem CID: 18356484

CALCULATED PROPERTIES

• Acid pKa: 14.897521
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6415892
• LogD (pH = 7.4): -1.7802893
• Log P: 0.3551243
• Molar Refractivity: 34.3035 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.471

Product Information

• Purity: 95%