Bethanidine

C₁₀H₁₅N₃ — CID 2368

About Bethanidine

Bethanidine (PubChem CID 2368) has the molecular formula C₁₀H₁₅N₃ and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-benzyl-2,3-dimethylguanidine.

Molecular Properties

• Compound Name: Bethanidine
• PubChem CID: 2368
• Molecular Formula: C₁₀H₁₅N₃
• Molecular Weight: 177.25 g/mol
• Exact Mass: 177.13
• IUPAC Name: 1-benzyl-2,3-dimethylguanidine
• SMILES: C/N=C(\NC)NCc1ccccc1
• InChI: InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)
• InChIKey: NIVZHWNOUVJHKV-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	177.25
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bethanidine?

The IUPAC name of Bethanidine (CID 2368) is 1-benzyl-2,3-dimethylguanidine.

What is the SMILES notation for Bethanidine?

The canonical SMILES for Bethanidine is C/N=C(\NC)NCc1ccccc1.

What is the InChIKey of Bethanidine?

The InChIKey is NIVZHWNOUVJHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13).

What are the key properties of Bethanidine?

Bethanidine has a molecular weight of 177.25 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Bethanidine is sourced from PubChem (CID 2368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2368 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 359 — approved-drug record (CC BY-SA 4.0)

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