2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 122002
• Molecular Formular: C14H20Cl2N2O2S
• Molecular Mass: 351.2918
• Monoisotopic Mass: 350.06225425
• SMILES: n1c(sc(c1C)CCN)c1cc(c(cc1)OC)OC.Cl.Cl
• Canonical SMILES: NCCc1sc(nc1C)c1ccc(c(c1)OC)OC.Cl.Cl
• InChI: InChI=1S/C14H18N2O2S.2ClH/c1-9-13(6-7-15)19-14(16-9)10-4-5-11(17-2)12(8-10)18-3;;/h4-5,8H,6-7,15H2,1-3H3;2*1H
• InChIKey: DRFQOCYAFNMJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine dihydrochloride
• Synonyms: 2-(2-(3,4-dimethoxyphenyl)-4-methylthiazol-5-yl)ethanamine dihydrochloride

Database IDs

• PubChem SID: 162216355
• PubChem CID: 16420511

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97526085
• LogD (pH = 7.4): -0.089374304
• Log P: 2.0197055
• Molar Refractivity: 87.0088 cm^3
• Polarizability: 30.29592 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl