[(2-methoxy-1,3-thiazol-5-yl)methyl][2-(4-methoxyphenyl)ethyl]amine hydrochloride

• ChemBase ID: 72035
• Molecular Formular: C14H19ClN2O2S
• Molecular Mass: 314.83086
• Monoisotopic Mass: 314.08557654
• SMILES: c1(ncc(s1)CNCCc1ccc(cc1)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CCNCc1cnc(s1)OC.Cl
• InChI: InChI=1S/C14H18N2O2S.ClH/c1-17-12-5-3-11(4-6-12)7-8-15-9-13-10-16-14(18-2)19-13;/h3-6,10,15H,7-9H2,1-2H3;1H
• InChIKey: YBKHJKLTWZIAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxy-1,3-thiazol-5-yl)methyl][2-(4-methoxyphenyl)ethyl]amine hydrochloride
• IUPAC Traditional name: [(2-methoxy-1,3-thiazol-5-yl)methyl][2-(4-methoxyphenyl)ethyl]amine hydrochloride
• Synonyms: [2-(4-Methoxyphenyl)ethyl][(2-methoxy-1,3-thiazol-5-yl)methyl]amine hydrochloride

Database IDs

• PubChem SID: 162103955
• PubChem CID: 71299934

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15525477
• LogD (pH = 7.4): 1.4892929
• Log P: 2.7048686
• Molar Refractivity: 76.0658 cm^3
• Polarizability: 29.722944 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT