5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine

C₁₇H₂₀N₄O₂ — CID 133439624

About 5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine

5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine (PubChem CID 133439624) has the molecular formula C₁₇H₂₀N₄O₂ and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
• PubChem CID: 133439624
• Molecular Formula: C₁₇H₂₀N₄O₂
• Molecular Weight: 312.37 g/mol
• Exact Mass: 312.16
• IUPAC Name: 5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
• SMILES: O=[N+]([O-])c1ccc(NCc2ccccc2N2CCCCC2)nc1
• InChI: InChI=1S/C17H20N4O2/c22-21(23)15-8-9-17(19-13-15)18-12-14-6-2-3-7-16(14)20-10-4-1-5-11-20/h2-3,6-9,13H,1,4-5,10-12H2,(H,18,19)
• InChIKey: AQQUITPJTMWABQ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 71.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.37
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine?

The IUPAC name of 5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine (CID 133439624) is 5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine.

What is the SMILES notation for 5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine?

The canonical SMILES for 5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine is O=[N+]([O-])c1ccc(NCc2ccccc2N2CCCCC2)nc1.

What is the InChIKey of 5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine?

The InChIKey is AQQUITPJTMWABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-21(23)15-8-9-17(19-13-15)18-12-14-6-2-3-7-16(14)20-10-4-1-5-11-20/h2-3,6-9,13H,1,4-5,10-12H2,(H,18,19).

What are the key properties of 5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine?

5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine has a molecular weight of 312.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 133439624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 133439624 — identifiers, structure, computed properties (public domain)

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