methyl({1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl})amine

• ChemBase ID: 271931
• Molecular Formular: C14H18N2S
• Molecular Mass: 246.37112
• Monoisotopic Mass: 246.11906959
• SMILES: s1c(c(nc1c1ccc(cc1)C)C)C(NC)C
• Canonical SMILES: CNC(c1sc(nc1C)c1ccc(cc1)C)C
• InChI: InChI=1S/C14H18N2S/c1-9-5-7-12(8-6-9)14-16-11(3)13(17-14)10(2)15-4/h5-8,10,15H,1-4H3
• InChIKey: BSBZSVGIHBHQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl})amine
• IUPAC Traditional name: methyl({1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl})amine
• Synonyms: methyl({1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl})amine

Database IDs

• MDL Number: MFCD13332425
• PubChem SID: 164327841
• PubChem CID: 53534951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3056019
• LogD (pH = 7.4): 1.6496313
• Log P: 3.4089637
• Molar Refractivity: 83.4516 cm^3
• Polarizability: 28.970646 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 3.209

Product Information

• Purity: 95%