Butacaine

C₁₈H₃₀N₂O₂ — CID 2480

About Butacaine

Butacaine (PubChem CID 2480) has the molecular formula C₁₈H₃₀N₂O₂ and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-(dibutylamino)propyl 4-aminobenzoate.

Molecular Properties

• Compound Name: Butacaine
• PubChem CID: 2480
• Molecular Formula: C₁₈H₃₀N₂O₂
• Molecular Weight: 306.45 g/mol
• Exact Mass: 306.23
• IUPAC Name: 3-(dibutylamino)propyl 4-aminobenzoate
• SMILES: CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
• InChI: InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3
• InChIKey: HQFWVSGBVLEQGA-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.45
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
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 Butacaine?

The IUPAC name of Butacaine (CID 2480) is 3-(dibutylamino)propyl 4-aminobenzoate.

What is the SMILES notation for Butacaine?

The canonical SMILES for Butacaine is CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1.

What is the InChIKey of Butacaine?

The InChIKey is HQFWVSGBVLEQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3.

What are the key properties of Butacaine?

Butacaine has a molecular weight of 306.45 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Butacaine is sourced from PubChem (CID 2480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2480 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3050 — approved-drug record (CC BY-SA 4.0)

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