3,3-dimethyl-2-(methylamino)butan-1-ol

• ChemBase ID: 241172
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: C(C(NC)CO)(C)(C)C
• Canonical SMILES: CNC(C(C)(C)C)CO
• InChI: InChI=1S/C7H17NO/c1-7(2,3)6(5-9)8-4/h6,8-9H,5H2,1-4H3
• InChIKey: QPEVEJCNPXGGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-(methylamino)butan-1-ol
• IUPAC Traditional name: 3,3-dimethyl-2-(methylamino)butan-1-ol
• Synonyms: 3,3-dimethyl-2-(methylamino)butan-1-ol

Database IDs

• MDL Number: MFCD14625608
• PubChem SID: 164297082
• PubChem CID: 23384871

CALCULATED PROPERTIES

• Acid pKa: 15.104682
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4219837
• LogD (pH = 7.4): -1.7512803
• Log P: 0.7990906
• Molar Refractivity: 38.7982 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.645

Product Information

• Purity: 95%