4-amino-4-methylpentan-2-ol

• ChemBase ID: 16502
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: C(CC(C)O)(C)(C)N
• Canonical SMILES: CC(CC(N)(C)C)O
• InChI: InChI=1S/C6H15NO/c1-5(8)4-6(2,3)7/h5,8H,4,7H2,1-3H3
• InChIKey: GZTKJFBKAZBXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4-methylpentan-2-ol
• IUPAC Traditional name: 4-amino-4-methylpentan-2-ol
• Synonyms: 4-Amino-4-methyl-pentan-2-ol

Database IDs

• MDL Number: MFCD07186308
• PubChem SID: 160979809
• PubChem CID: 95405

CALCULATED PROPERTIES

• Acid pKa: 15.606209
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1674752
• LogD (pH = 7.4): -2.7975137
• Log P: -0.14187442
• Molar Refractivity: 34.5523 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false