3-chloro-N-(4-iodobutyl)-2-methylbenzamide

C₁₂H₁₅ClINO — CID 107100317

About 3-chloro-N-(4-iodobutyl)-2-methylbenzamide

3-chloro-N-(4-iodobutyl)-2-methylbenzamide (PubChem CID 107100317) has the molecular formula C₁₂H₁₅ClINO and a molecular weight of 351.62 g/mol. Its IUPAC name is 3-chloro-N-(4-iodobutyl)-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-(4-iodobutyl)-2-methylbenzamide
• PubChem CID: 107100317
• Molecular Formula: C₁₂H₁₅ClINO
• Molecular Weight: 351.62 g/mol
• Exact Mass: 350.99
• IUPAC Name: 3-chloro-N-(4-iodobutyl)-2-methylbenzamide
• SMILES: Cc1c(Cl)cccc1C(=O)NCCCCI
• InChI: InChI=1S/C12H15ClINO/c1-9-10(5-4-6-11(9)13)12(16)15-8-3-2-7-14/h4-6H,2-3,7-8H2,1H3,(H,15,16)
• InChIKey: GMMNAAYVSAUWTE-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-iodobutyl)-2-methylbenzamide?

The IUPAC name of 3-chloro-N-(4-iodobutyl)-2-methylbenzamide (CID 107100317) is 3-chloro-N-(4-iodobutyl)-2-methylbenzamide.

What is the SMILES notation for 3-chloro-N-(4-iodobutyl)-2-methylbenzamide?

The canonical SMILES for 3-chloro-N-(4-iodobutyl)-2-methylbenzamide is Cc1c(Cl)cccc1C(=O)NCCCCI.

What is the InChIKey of 3-chloro-N-(4-iodobutyl)-2-methylbenzamide?

The InChIKey is GMMNAAYVSAUWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClINO/c1-9-10(5-4-6-11(9)13)12(16)15-8-3-2-7-14/h4-6H,2-3,7-8H2,1H3,(H,15,16).

What are the key properties of 3-chloro-N-(4-iodobutyl)-2-methylbenzamide?

3-chloro-N-(4-iodobutyl)-2-methylbenzamide has a molecular weight of 351.62 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(4-iodobutyl)-2-methylbenzamide is sourced from PubChem (CID 107100317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107100317 — identifiers, structure, computed properties (public domain)

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