2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline

C₁₆H₂₀ClN — CID 82448488

About 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline

2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline (PubChem CID 82448488) has the molecular formula C₁₆H₂₀ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline.

Molecular Properties

• Compound Name: 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline
• PubChem CID: 82448488
• Molecular Formula: C₁₆H₂₀ClN
• Molecular Weight: 261.80 g/mol
• Exact Mass: 261.13
• IUPAC Name: 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline
• SMILES: Cc1ccc2c(CCl)cc(C(C)(C)C)nc2c1C
• InChI: InChI=1S/C16H20ClN/c1-10-6-7-13-12(9-17)8-14(16(3,4)5)18-15(13)11(10)2/h6-8H,9H2,1-5H3
• InChIKey: LZPUUYVZGSLYKH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.80
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline?

The IUPAC name of 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline (CID 82448488) is 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline.

What is the SMILES notation for 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline?

The canonical SMILES for 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline is Cc1ccc2c(CCl)cc(C(C)(C)C)nc2c1C.

What is the InChIKey of 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline?

The InChIKey is LZPUUYVZGSLYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN/c1-10-6-7-13-12(9-17)8-14(16(3,4)5)18-15(13)11(10)2/h6-8H,9H2,1-5H3.

What are the key properties of 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline?

2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline has a molecular weight of 261.80 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline is sourced from PubChem (CID 82448488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 82448488 — identifiers, structure, computed properties (public domain)

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