N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide

C₁₃H₁₈BrNO₃ — CID 113496406

About N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide

N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide (PubChem CID 113496406) has the molecular formula C₁₃H₁₈BrNO₃ and a molecular weight of 316.19 g/mol. Its IUPAC name is N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide
• PubChem CID: 113496406
• Molecular Formula: C₁₃H₁₈BrNO₃
• Molecular Weight: 316.19 g/mol
• Exact Mass: 315.05
• IUPAC Name: N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide
• SMILES: CCC(CCBr)NC(=O)c1ccc(OC)cc1O
• InChI: InChI=1S/C13H18BrNO3/c1-3-9(6-7-14)15-13(17)11-5-4-10(18-2)8-12(11)16/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17)
• InChIKey: FQCVUJDRMDESLV-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.19
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide?

The IUPAC name of N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide (CID 113496406) is N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide.

What is the SMILES notation for N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide?

The canonical SMILES for N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide is CCC(CCBr)NC(=O)c1ccc(OC)cc1O.

What is the InChIKey of N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide?

The InChIKey is FQCVUJDRMDESLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-9(6-7-14)15-13(17)11-5-4-10(18-2)8-12(11)16/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17).

What are the key properties of N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide?

N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide has a molecular weight of 316.19 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide is sourced from PubChem (CID 113496406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 113496406 — identifiers, structure, computed properties (public domain)

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