2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine

C₁₃H₁₉Cl₂N₃ — CID 111024821

About 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine

2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine (PubChem CID 111024821) has the molecular formula C₁₃H₁₉Cl₂N₃ and a molecular weight of 288.22 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine
• PubChem CID: 111024821
• Molecular Formula: C₁₃H₁₉Cl₂N₃
• Molecular Weight: 288.22 g/mol
• Exact Mass: 287.10
• IUPAC Name: 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine
• SMILES: CC(C)CCN/C(N)=N/Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C13H19Cl2N3/c1-9(2)5-6-17-13(16)18-8-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H3,16,17,18)
• InChIKey: LPOYVTILXIPQGU-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 50.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.22
LogP ≤ 5	3.44
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 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine?

The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine (CID 111024821) is 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine.

What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine?

The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine is CC(C)CCN/C(N)=N/Cc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine?

The InChIKey is LPOYVTILXIPQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N3/c1-9(2)5-6-17-13(16)18-8-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H3,16,17,18).

What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine?

2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine has a molecular weight of 288.22 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 111024821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111024821 — identifiers, structure, computed properties (public domain)

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