3-amino-2,2,3-trimethylbutan-1-ol hydrochloride

• ChemBase ID: 234866
• Molecular Formular: C7H18ClNO
• Molecular Mass: 167.67692
• Monoisotopic Mass: 167.10769188
• SMILES: C(C(N)(C)C)(CO)(C)C.Cl
• Canonical SMILES: OCC(C(N)(C)C)(C)C.Cl
• InChI: InChI=1S/C7H17NO.ClH/c1-6(2,5-9)7(3,4)8;/h9H,5,8H2,1-4H3;1H
• InChIKey: JAXGKAQLQTWIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,2,3-trimethylbutan-1-ol hydrochloride
• IUPAC Traditional name: 3-amino-2,2,3-trimethylbutan-1-ol hydrochloride
• Synonyms: 3-amino-2,2,3-trimethylbutan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD22056328
• PubChem SID: 164290776
• PubChem CID: 71755380

CALCULATED PROPERTIES

• Acid pKa: 15.072678
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6064541
• LogD (pH = 7.4): -2.0770159
• Log P: 0.4132257
• Molar Refractivity: 38.8928 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 0.549

Product Information

• Purity: 95%