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

• ChemBase ID: 59488
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: n1c(csc1C)C(NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNC(c1csc(n1)C)C
• InChI: InChI=1S/C14H18N2OS/c1-10(14-9-18-11(2)16-14)15-8-12-4-6-13(17-3)7-5-12/h4-7,9-10,15H,8H2,1-3H3
• InChIKey: AOYGNKWYXJKAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl][1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine
• IUPAC Traditional name: [(4-methoxyphenyl)methyl][1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine
• Synonyms: N-(4-Methoxybenzyl)-1-(2-methyl-1,3-thiazol-4-yl)-ethanamine

Database IDs

• MDL Number: MFCD08060909
• PubChem SID: 162064251
• PubChem CID: 43670052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46378273
• LogD (pH = 7.4): 2.122712
• Log P: 2.5304902
• Molar Refractivity: 74.0026 cm^3
• Polarizability: 29.016047 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false