N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide

C₁₇H₂₁ClN₂O — CID 106253827

About N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide

N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide (PubChem CID 106253827) has the molecular formula C₁₇H₂₁ClN₂O and a molecular weight of 304.82 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide
• PubChem CID: 106253827
• Molecular Formula: C₁₇H₂₁ClN₂O
• Molecular Weight: 304.82 g/mol
• Exact Mass: 304.13
• IUPAC Name: N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide
• SMILES: CCC(CC)(CCl)CNC(=O)c1cccc2ncccc12
• InChI: InChI=1S/C17H21ClN2O/c1-3-17(4-2,11-18)12-20-16(21)14-7-5-9-15-13(14)8-6-10-19-15/h5-10H,3-4,11-12H2,1-2H3,(H,20,21)
• InChIKey: NFPYETNUDFDOAV-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.82
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
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 N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide?

The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide (CID 106253827) is N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide.

What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide?

The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide is CCC(CC)(CCl)CNC(=O)c1cccc2ncccc12.

What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide?

The InChIKey is NFPYETNUDFDOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-3-17(4-2,11-18)12-20-16(21)14-7-5-9-15-13(14)8-6-10-19-15/h5-10H,3-4,11-12H2,1-2H3,(H,20,21).

What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide?

N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide has a molecular weight of 304.82 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide is sourced from PubChem (CID 106253827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106253827 — identifiers, structure, computed properties (public domain)

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