[3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol

C₁₄H₂₁N₃O₃ — CID 79176592

About [3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol

[3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol (PubChem CID 79176592) has the molecular formula C₁₄H₂₁N₃O₃ and a molecular weight of 279.34 g/mol. Its IUPAC name is [3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
• PubChem CID: 79176592
• Molecular Formula: C₁₄H₂₁N₃O₃
• Molecular Weight: 279.34 g/mol
• Exact Mass: 279.16
• IUPAC Name: [3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
• SMILES: Cc1cc(NC2(CO)CCCC(C)C2)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C14H21N3O3/c1-10-4-3-5-14(7-10,9-18)16-13-6-11(2)12(8-15-13)17(19)20/h6,8,10,18H,3-5,7,9H2,1-2H3,(H,15,16)
• InChIKey: FEDJXJOWKLNYBN-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 88.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.34
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
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 [3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol?

The IUPAC name of [3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol (CID 79176592) is [3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol.

What is the SMILES notation for [3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol?

The canonical SMILES for [3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol is Cc1cc(NC2(CO)CCCC(C)C2)ncc1[N+](=O)[O-].

What is the InChIKey of [3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol?

The InChIKey is FEDJXJOWKLNYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-4-3-5-14(7-10,9-18)16-13-6-11(2)12(8-15-13)17(19)20/h6,8,10,18H,3-5,7,9H2,1-2H3,(H,15,16).

What are the key properties of [3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol?

[3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol has a molecular weight of 279.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol is sourced from PubChem (CID 79176592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 79176592 — identifiers, structure, computed properties (public domain)

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