(1S,2S)-2-(methylamino)-1-phenylbutan-1-ol hydrochloride

• ChemBase ID: 174158
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1cccc(c1)[C@@H]([C@H](CC)NC)O.Cl
• Canonical SMILES: CC[C@@H]([C@H](c1ccccc1)O)NC.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-3-10(12-2)11(13)9-7-5-4-6-8-9;/h4-8,10-13H,3H2,1-2H3;1H/t10-,11-;/m0./s1
• InChIKey: DBIYVUUUZVZMQD-ACMTZBLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(methylamino)-1-phenylbutan-1-ol hydrochloride
• IUPAC Traditional name: (1S,2S)-2-(methylamino)-1-phenylbutan-1-ol hydrochloride
• Synonyms: (αS)-α-[(1S)-1-(Methylamino)propyl]benzenemethanol; 3-Methyl Pseudoephedrine

Database IDs

• PubChem SID: 164230068
• PubChem CID: 71750538

CALCULATED PROPERTIES

• Acid pKa: 13.881239
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3539927
• LogD (pH = 7.4): -0.39443463
• Log P: 1.8403571
• Molar Refractivity: 54.2113 cm^3
• Polarizability: 21.698908 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326150

A Pseudoephedrine (P839350) derivative.