4,4-dimethyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 229926
• Molecular Formular: C13H18N2S
• Molecular Mass: 234.36042
• Monoisotopic Mass: 234.11906959
• SMILES: N1=C(SCC1(C)C)NCCc1ccccc1
• Canonical SMILES: CC1(C)CSC(=N1)NCCc1ccccc1
• InChI: InChI=1S/C13H18N2S/c1-13(2)10-16-12(15-13)14-9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,14,15)
• InChIKey: OOLZKKKTNMCSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: 4,4-dimethyl-N-(2-phenylethyl)-5H-1,3-thiazol-2-amine
• Synonyms: (4,4-Dimethyl-4,5-dihydro-thiazol-2-yl)-phenethyl-amine

Database IDs

• MDL Number: MFCD03483858
• PubChem SID: 164285836
• PubChem CID: 2363244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.864785
• LogD (pH = 7.4): 2.0188394
• Log P: 3.1938217
• Molar Refractivity: 70.8945 cm^3
• Polarizability: 27.377752 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%