2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol

C31H45BrN2O4S — CID 158043352

About 2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol

2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol (PubChem CID 158043352) has the molecular formula C31H45BrN2O4S and a molecular weight of 621.68 g/mol. Its IUPAC name is 2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol.

Molecular Properties

• Compound Name: 2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol
• PubChem CID: 158043352
• Molecular Formula: C31H45BrN2O4S
• Molecular Weight: 621.68 g/mol
• Exact Mass: 620.23
• IUPAC Name: 2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol
• SMILES: CCO.Cc1cc(OCC(C)C)cc(C)c1-c1csc(N)n1.Cc1cc(OCC(C)C)cc(C)c1C(=O)CBr
• InChI: InChI=1S/C15H20N2OS.C14H19BrO2.C2H6O/c1-9(2)7-18-12-5-10(3)14(11(4)6-12)13-8-19-15(16)17-13;1-9(2)8-17-12-5-10(3)14(11(4)6-12)13(16)7-15;1-2-3/h5-6,8-9H,7H2,1-4H3,(H2,16,17);5-6,9H,7-8H2,1-4H3;3H,2H2,1H3
• InChIKey: FIPSGQGIRJQCAB-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 94.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol?

The IUPAC name of 2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol (CID 158043352) is 2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol.

What is the SMILES notation for 2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol?

The canonical SMILES for 2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol is CCO.Cc1cc(OCC(C)C)cc(C)c1-c1csc(N)n1.Cc1cc(OCC(C)C)cc(C)c1C(=O)CBr.

What is the InChIKey of 2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol?

The InChIKey is FIPSGQGIRJQCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS.C14H19BrO2.C2H6O/c1-9(2)7-18-12-5-10(3)14(11(4)6-12)13-8-19-15(16)17-13;1-9(2)8-17-12-5-10(3)14(11(4)6-12)13(16)7-15;1-2-3/h5-6,8-9H,7H2,1-4H3,(H2,16,17);5-6,9H,7-8H2,1-4H3;3H,2H2,1H3.

What are the key properties of 2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol?

2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol has a molecular weight of 621.68 g/mol, XLogP of 7.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol is sourced from PubChem (CID 158043352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).