3-(aminomethyl)-3-methylpentan-2-ol

• ChemBase ID: 242741
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: C(C(O)C)(CN)(CC)C
• Canonical SMILES: CCC(C(O)C)(CN)C
• InChI: InChI=1S/C7H17NO/c1-4-7(3,5-8)6(2)9/h6,9H,4-5,8H2,1-3H3
• InChIKey: OCZIIUMNAYYWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-3-methylpentan-2-ol
• IUPAC Traditional name: 3-(aminomethyl)-3-methylpentan-2-ol
• Synonyms: 3-(aminomethyl)-3-methylpentan-2-ol

Database IDs

• MDL Number: MFCD20958812
• PubChem SID: 164298651
• PubChem CID: 65394245

CALCULATED PROPERTIES

• Acid pKa: 14.93763
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4148972
• LogD (pH = 7.4): -1.5109969
• Log P: 0.5772177
• Molar Refractivity: 38.8556 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): 0.679

Product Information

• Purity: 95%