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

• ChemBase ID: 243223
• Molecular Formular: C10H18N2S
• Molecular Mass: 198.32832
• Monoisotopic Mass: 198.11906959
• SMILES: s1c(c(nc1C(C)C)C)C(NC)C
• Canonical SMILES: CNC(c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C10H18N2S/c1-6(2)10-12-8(4)9(13-10)7(3)11-5/h6-7,11H,1-5H3
• InChIKey: CVDRFFDIOJTHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14615054
• PubChem SID: 164299133
• PubChem CID: 61287604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.80091655
• LogD (pH = 7.4): 0.67047054
• Log P: 2.2373588
• Molar Refractivity: 56.9509 cm^3
• Polarizability: 22.349312 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.039

Product Information

• Purity: 95%