2-(methylamino)-2-phenylbutan-1-ol

• ChemBase ID: 173284
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: CNC(c1ccccc1)(CO)CC
• Canonical SMILES: CCC(c1ccccc1)(NC)CO
• InChI: InChI=1S/C11H17NO/c1-3-11(9-13,12-2)10-7-5-4-6-8-10/h4-8,12-13H,3,9H2,1-2H3
• InChIKey: HRQGMPWJXQSTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-2-phenylbutan-1-ol
• IUPAC Traditional name: 2-(methylamino)-2-phenylbutan-1-ol
• Synonyms: β-Ethyl-β-(methylamino)-benzeneethanol; 2-Methylamino-2-phenylbutanol

Database IDs

• CAS Number: 78483-47-3
• PubChem SID: 164229194
• PubChem CID: 10726043

CALCULATED PROPERTIES

• Acid pKa: 14.684829
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4558759
• LogD (pH = 7.4): -0.29940975
• Log P: 1.7043588
• Molar Refractivity: 54.4307 cm^3
• Polarizability: 21.700125 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - M286965

Intermediate in the preparation of Trimebutine metabolites.