1-amino-2,5-dimethylhexan-2-ol

• ChemBase ID: 278440
• Molecular Formular: C8H19NO
• Molecular Mass: 145.24256
• Monoisotopic Mass: 145.14666423
• SMILES: C(CCC(C)C)(O)(CN)C
• Canonical SMILES: NCC(CCC(C)C)(O)C
• InChI: InChI=1S/C8H19NO/c1-7(2)4-5-8(3,10)6-9/h7,10H,4-6,9H2,1-3H3
• InChIKey: XSFNYFUUQXHUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2,5-dimethylhexan-2-ol
• IUPAC Traditional name: 1-amino-2,5-dimethylhexan-2-ol
• Synonyms: 1-amino-2,5-dimethylhexan-2-ol

Database IDs

• MDL Number: MFCD12169425
• PubChem SID: 164334350
• PubChem CID: 43436655

CALCULATED PROPERTIES

• Acid pKa: 14.705745
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9208376
• LogD (pH = 7.4): -1.1051406
• Log P: 1.0802697
• Molar Refractivity: 43.5427 cm^3
• Polarizability: 17.615318 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.399

Product Information

• Purity: 95%