Butamben

C₁₁H₁₅NO₂ — CID 2482

About Butamben

Butamben (PubChem CID 2482) has the molecular formula C₁₁H₁₅NO₂ and a molecular weight of 193.25 g/mol. Its IUPAC name is butyl 4-aminobenzoate.

Molecular Properties

• Compound Name: Butamben
• PubChem CID: 2482
• Molecular Formula: C₁₁H₁₅NO₂
• Molecular Weight: 193.25 g/mol
• Exact Mass: 193.11
• IUPAC Name: butyl 4-aminobenzoate
• SMILES: CCCCOC(=O)c1ccc(N)cc1
• InChI: InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3
• InChIKey: IUWVALYLNVXWKX-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	193.25
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butamben?

The IUPAC name of Butamben (CID 2482) is butyl 4-aminobenzoate.

What is the SMILES notation for Butamben?

The canonical SMILES for Butamben is CCCCOC(=O)c1ccc(N)cc1.

What is the InChIKey of Butamben?

The InChIKey is IUWVALYLNVXWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3.

What are the key properties of Butamben?

Butamben has a molecular weight of 193.25 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Butamben is sourced from PubChem (CID 2482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2482 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3051 — approved-drug record (CC BY-SA 4.0)

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