1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethan-1-ol

• ChemBase ID: 128165
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: O(c1ccc(cc1OC)C(O)CN(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)C(CN(C)C)O
• InChI: InChI=1S/C12H19NO3/c1-13(2)8-10(14)9-5-6-11(15-3)12(7-9)16-4/h5-7,10,14H,8H2,1-4H3
• InChIKey: YAIPYAQVBZPSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethan-1-ol
• IUPAC Traditional name: macromerine
• Synonyms: Macromerine

Database IDs

• CAS Number: 2970-95-8
• PubChem SID: 162222479
• PubChem CID: 165055
• Chemspider ID: 144706
• Wikipedia Title: Macromerine

CALCULATED PROPERTIES

• Acid pKa: 14.065654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9102024
• LogD (pH = 7.4): -0.15975785
• Log P: 0.9689651
• Molar Refractivity: 63.4896 cm^3
• Polarizability: 24.869675 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true