N-(2-ethoxyphenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 229958
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: C1(=NC(CS1)C)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC1=NC(CS1)C
• InChI: InChI=1S/C12H16N2OS/c1-3-15-11-7-5-4-6-10(11)14-12-13-9(2)8-16-12/h4-7,9H,3,8H2,1-2H3,(H,13,14)
• InChIKey: YEJAEBLVFZEWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyphenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2-ethoxyphenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (2-Ethoxy-phenyl)-(4-methyl-4,5-dihydro-thiazol-2-yl)-amine

Database IDs

• MDL Number: MFCD03152693
• PubChem SID: 164285868
• PubChem CID: 3347118

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8322756
• LogD (pH = 7.4): 3.0030353
• Log P: 3.0057158
• Molar Refractivity: 69.6589 cm^3
• Polarizability: 26.274662 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.67

Product Information

• Purity: 95%