1-amino-2,2,4-trimethylpentan-3-ol hydrochloride

• ChemBase ID: 243070
• Molecular Formular: C8H20ClNO
• Molecular Mass: 181.7035
• Monoisotopic Mass: 181.12334195
• SMILES: C(C(C(C)C)O)(CN)(C)C.Cl
• Canonical SMILES: NCC(C(C(C)C)O)(C)C.Cl
• InChI: InChI=1S/C8H19NO.ClH/c1-6(2)7(10)8(3,4)5-9;/h6-7,10H,5,9H2,1-4H3;1H
• InChIKey: HDUWJZVMHSIQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2,2,4-trimethylpentan-3-ol hydrochloride
• IUPAC Traditional name: 1-amino-2,2,4-trimethylpentan-3-ol hydrochloride
• Synonyms: 1-amino-2,2,4-trimethylpentan-3-ol hydrochloride

Database IDs

• MDL Number: MFCD22578581
• PubChem SID: 164298980
• PubChem CID: 71757152

CALCULATED PROPERTIES

• Acid pKa: 14.484238
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9726248
• LogD (pH = 7.4): -1.0745027
• Log P: 1.0201442
• Molar Refractivity: 43.2502 cm^3
• Polarizability: 17.615318 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.078

Product Information

• Purity: 95%