8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline

C₁₈H₂₂BrNO — CID 66343452

About 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline

8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline (PubChem CID 66343452) has the molecular formula C₁₈H₂₂BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline.

Molecular Properties

• Compound Name: 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline
• PubChem CID: 66343452
• Molecular Formula: C₁₈H₂₂BrNO
• Molecular Weight: 348.28 g/mol
• Exact Mass: 347.09
• IUPAC Name: 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline
• SMILES: CCC1(CC)C(Br)CC1Oc1cccc2ccc(C)nc12
• InChI: InChI=1S/C18H22BrNO/c1-4-18(5-2)15(19)11-16(18)21-14-8-6-7-13-10-9-12(3)20-17(13)14/h6-10,15-16H,4-5,11H2,1-3H3
• InChIKey: SWWYONKWXLPQRV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.28
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline?

The IUPAC name of 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline (CID 66343452) is 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline.

What is the SMILES notation for 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline?

The canonical SMILES for 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline is CCC1(CC)C(Br)CC1Oc1cccc2ccc(C)nc12.

What is the InChIKey of 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline?

The InChIKey is SWWYONKWXLPQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-4-18(5-2)15(19)11-16(18)21-14-8-6-7-13-10-9-12(3)20-17(13)14/h6-10,15-16H,4-5,11H2,1-3H3.

What are the key properties of 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline?

8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline has a molecular weight of 348.28 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline is sourced from PubChem (CID 66343452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66343452 — identifiers, structure, computed properties (public domain)

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