1-[2-(4-nitroanilino)ethyl]-2-propylguanidine

C₁₂H₁₉N₅O₂ — CID 111033963

About 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine

1-[2-(4-nitroanilino)ethyl]-2-propylguanidine (PubChem CID 111033963) has the molecular formula C₁₂H₁₉N₅O₂ and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine.

Molecular Properties

• Compound Name: 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine
• PubChem CID: 111033963
• Molecular Formula: C₁₂H₁₉N₅O₂
• Molecular Weight: 265.32 g/mol
• Exact Mass: 265.15
• IUPAC Name: 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine
• SMILES: CCC/N=C(\N)NCCNc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C12H19N5O2/c1-2-7-15-12(13)16-9-8-14-10-3-5-11(6-4-10)17(18)19/h3-6,14H,2,7-9H2,1H3,(H3,13,15,16)
• InChIKey: YLQHBBMAJUDYEL-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 105.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	265.32
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine?

The IUPAC name of 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine (CID 111033963) is 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine.

What is the SMILES notation for 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine?

The canonical SMILES for 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine is CCC/N=C(\N)NCCNc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine?

The InChIKey is YLQHBBMAJUDYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-2-7-15-12(13)16-9-8-14-10-3-5-11(6-4-10)17(18)19/h3-6,14H,2,7-9H2,1H3,(H3,13,15,16).

What are the key properties of 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine?

1-[2-(4-nitroanilino)ethyl]-2-propylguanidine has a molecular weight of 265.32 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine is sourced from PubChem (CID 111033963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111033963 — identifiers, structure, computed properties (public domain)

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