Butethamine

C₁₃H₂₀N₂O₂ — CID 11117

About Butethamine

Butethamine (PubChem CID 11117) has the molecular formula C₁₃H₂₀N₂O₂ and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(2-methylpropylamino)ethyl 4-aminobenzoate.

Molecular Properties

• Compound Name: Butethamine
• PubChem CID: 11117
• Molecular Formula: C₁₃H₂₀N₂O₂
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.15
• IUPAC Name: 2-(2-methylpropylamino)ethyl 4-aminobenzoate
• SMILES: CC(C)CNCCOC(=O)c1ccc(N)cc1
• InChI: InChI=1S/C13H20N2O2/c1-10(2)9-15-7-8-17-13(16)11-3-5-12(14)6-4-11/h3-6,10,15H,7-9,14H2,1-2H3
• InChIKey: WDICTQVBXKADBP-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	236.31
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 Butethamine?

The IUPAC name of Butethamine (CID 11117) is 2-(2-methylpropylamino)ethyl 4-aminobenzoate.

What is the SMILES notation for Butethamine?

The canonical SMILES for Butethamine is CC(C)CNCCOC(=O)c1ccc(N)cc1.

What is the InChIKey of Butethamine?

The InChIKey is WDICTQVBXKADBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10(2)9-15-7-8-17-13(16)11-3-5-12(14)6-4-11/h3-6,10,15H,7-9,14H2,1-2H3.

What are the key properties of Butethamine?

Butethamine has a molecular weight of 236.31 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Butethamine is sourced from PubChem (CID 11117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11117 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3053 — approved-drug record (CC BY-SA 4.0)

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