1-amino-4,4-dimethylpentan-2-ol

• ChemBase ID: 276405
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: C(CC(O)CN)(C)(C)C
• Canonical SMILES: NCC(CC(C)(C)C)O
• InChI: InChI=1S/C7H17NO/c1-7(2,3)4-6(9)5-8/h6,9H,4-5,8H2,1-3H3
• InChIKey: QZVAIVSSWVSYCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17254852
• PubChem SID: 164332315
• PubChem CID: 15633615

CALCULATED PROPERTIES

• Acid pKa: 14.888961
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3415165
• LogD (pH = 7.4): -1.4799669
• Log P: 0.6551714
• Molar Refractivity: 38.7786 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

• Hydrophobicity(logP): 0.87

Product Information

• Purity: 95%