2-methyl-2-[(propan-2-yl)amino]propan-1-ol

• ChemBase ID: 265701
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: N(C(CO)(C)C)C(C)C
• Canonical SMILES: OCC(NC(C)C)(C)C
• InChI: InChI=1S/C7H17NO/c1-6(2)8-7(3,4)5-9/h6,8-9H,5H2,1-4H3
• InChIKey: WZSRNAWJDQGJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(propan-2-yl)amino]propan-1-ol
• IUPAC Traditional name: 2-(isopropylamino)-2-methylpropan-1-ol
• Synonyms: 2-methyl-2-(propan-2-ylamino)propan-1-ol

Database IDs

• MDL Number: MFCD11163992
• PubChem SID: 164321611
• PubChem CID: 15105175

CALCULATED PROPERTIES

• Acid pKa: 14.794904
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6379406
• LogD (pH = 7.4): -2.044274
• Log P: 0.5875542
• Molar Refractivity: 39.2101 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

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 0.555

Product Information

• Purity: 95%