N-(2-bromo-4-methylpentyl)benzamide

C₁₃H₁₈BrNO — CID 107157861

About N-(2-bromo-4-methylpentyl)benzamide

N-(2-bromo-4-methylpentyl)benzamide (PubChem CID 107157861) has the molecular formula C₁₃H₁₈BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-(2-bromo-4-methylpentyl)benzamide.

Molecular Properties

• Compound Name: N-(2-bromo-4-methylpentyl)benzamide
• PubChem CID: 107157861
• Molecular Formula: C₁₃H₁₈BrNO
• Molecular Weight: 284.20 g/mol
• Exact Mass: 283.06
• IUPAC Name: N-(2-bromo-4-methylpentyl)benzamide
• SMILES: CC(C)CC(Br)CNC(=O)c1ccccc1
• InChI: InChI=1S/C13H18BrNO/c1-10(2)8-12(14)9-15-13(16)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)
• InChIKey: VQKKSSAENQXITL-UHFFFAOYSA-N
• XLogP: 3.23
• 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	284.20
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
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 N-(2-bromo-4-methylpentyl)benzamide?

The IUPAC name of N-(2-bromo-4-methylpentyl)benzamide (CID 107157861) is N-(2-bromo-4-methylpentyl)benzamide.

What is the SMILES notation for N-(2-bromo-4-methylpentyl)benzamide?

The canonical SMILES for N-(2-bromo-4-methylpentyl)benzamide is CC(C)CC(Br)CNC(=O)c1ccccc1.

What is the InChIKey of N-(2-bromo-4-methylpentyl)benzamide?

The InChIKey is VQKKSSAENQXITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-10(2)8-12(14)9-15-13(16)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16).

What are the key properties of N-(2-bromo-4-methylpentyl)benzamide?

N-(2-bromo-4-methylpentyl)benzamide has a molecular weight of 284.20 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4-methylpentyl)benzamide is sourced from PubChem (CID 107157861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107157861 — identifiers, structure, computed properties (public domain)

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