2-(dimethylamino)-1-phenylpropan-1-ol

• ChemBase ID: 104337
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: CC(C(O)c1ccccc1)N(C)C
• Canonical SMILES: OC(C(N(C)C)C)c1ccccc1
• InChI: InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3
• InChIKey: FMCGSUUBYTWNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-phenylpropan-1-ol
• IUPAC Traditional name: N-methylephedrine
• Synonyms: (1S,2S)-(+)-N-METHYL-ψ-EPHEDRINE; (1S,2R)-(+)-N-METHYLEPHEDRINE

Database IDs

• CAS Number: 42151-56-4; 51018-28-1
• PubChem SID: 162091448
• PubChem CID: 4374

CALCULATED PROPERTIES

• Acid pKa: 13.882206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4248142
• LogD (pH = 7.4): 0.22741346
• Log P: 1.7008827
• Molar Refractivity: 54.982 cm^3
• Polarizability: 21.698908 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02155538

([+]-N-Methylpseudoephedrine; [1S,2S]-2-Dimethylamino-1-phenylpropanol)