(4-tert-butyl-1,3-thiazol-2-yl)(phenyl)methanamine

• ChemBase ID: 268613
• Molecular Formular: C14H18N2S
• Molecular Mass: 246.37112
• Monoisotopic Mass: 246.11906959
• SMILES: n1c(scc1C(C)(C)C)C(c1ccccc1)N
• Canonical SMILES: NC(c1scc(n1)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C14H18N2S/c1-14(2,3)11-9-17-13(16-11)12(15)10-7-5-4-6-8-10/h4-9,12H,15H2,1-3H3
• InChIKey: TWIMODLZVAEOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butyl-1,3-thiazol-2-yl)(phenyl)methanamine
• IUPAC Traditional name: (4-tert-butyl-1,3-thiazol-2-yl)(phenyl)methanamine
• Synonyms: (4-tert-butyl-1,3-thiazol-2-yl)(phenyl)methanamine

Database IDs

• MDL Number: MFCD09891459
• PubChem SID: 164324523
• PubChem CID: 24261745

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6706613
• LogD (pH = 7.4): 3.3053772
• Log P: 3.6983094
• Molar Refractivity: 71.7186 cm^3
• Polarizability: 28.349798 Å^3
• Polar Surface Area: 38.91 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.612

Product Information

• Purity: 95%