N-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 232038
• Molecular Formular: C18H18N2OS
• Molecular Mass: 310.41332
• Monoisotopic Mass: 310.11398421
• SMILES: n1c(scc1c1ccc(cc1)C)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNc1scc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C18H18N2OS/c1-13-7-9-14(10-8-13)16-12-22-18(20-16)19-11-15-5-3-4-6-17(15)21-2/h3-10,12H,11H2,1-2H3,(H,19,20)
• InChIKey: GENMYJAHHBAALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine
• Synonyms: (2-Methoxy-benzyl)-(4-p-tolyl-thiazol-2-yl)-amine

Database IDs

• MDL Number: MFCD03988187
• PubChem SID: 164287948
• PubChem CID: 2433119

CALCULATED PROPERTIES

• Acid pKa: 14.641333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.901225
• LogD (pH = 7.4): 4.9023514
• Log P: 4.9023657
• Molar Refractivity: 91.8147 cm^3
• Polarizability: 35.918846 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 4.997

Product Information

• Purity: 95%