5-amino-4,4-dimethylpentan-2-ol hydrochloride

• ChemBase ID: 279054
• Molecular Formular: C7H18ClNO
• Molecular Mass: 167.67692
• Monoisotopic Mass: 167.10769188
• SMILES: C(CC(O)C)(CN)(C)C.Cl
• Canonical SMILES: NCC(CC(O)C)(C)C.Cl
• InChI: InChI=1S/C7H17NO.ClH/c1-6(9)4-7(2,3)5-8;/h6,9H,4-5,8H2,1-3H3;1H
• InChIKey: MZXGBGDVGWPBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4,4-dimethylpentan-2-ol hydrochloride
• IUPAC Traditional name: 5-amino-4,4-dimethylpentan-2-ol hydrochloride
• Synonyms: 5-amino-4,4-dimethylpentan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD20233586
• PubChem SID: 164334964
• PubChem CID: 54595112

CALCULATED PROPERTIES

• Acid pKa: 15.645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5775416
• LogD (pH = 7.4): -1.7377695
• Log P: 0.42131025
• Molar Refractivity: 39.0096 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.043

Product Information

• Purity: 95%