3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol

C13H20N4O3 — CID 114632983

IUPAC3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol
SMILESCCNc1ccc([N+](=O)[O-])c(NC2CC(O)C2(C)C)n1
InChIInChI=1S/C13H20N4O3/c1-4-14-11-6-5-8(17(19)20)12(16-11)15-9-7-10(18)13(9,2)3/h5-6,9-10,18H,4,7H2,1-3H3,(H2,14,15,16)
InChIKeyHCFGVGHVPZIFOY-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.99
Rot. Bonds5

About 3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol

3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol (PubChem CID 114632983) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol
PubChem CID114632983
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol
SMILESCCNc1ccc([N+](=O)[O-])c(NC2CC(O)C2(C)C)n1
InChIInChI=1S/C13H20N4O3/c1-4-14-11-6-5-8(17(19)20)12(16-11)15-9-7-10(18)13(9,2)3/h5-6,9-10,18H,4,7H2,1-3H3,(H2,14,15,16)
InChIKeyHCFGVGHVPZIFOY-UHFFFAOYSA-N
XLogP1.99
TPSA100.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106138108
2,2-dimethyl-3-[(3-nitro-2-pyridinyl)amino]cyclobutan-1-ol
CID 114630093
2-N-cyclooctyl-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80771600
6-N-ethyl-2-N-(1-methylcyclopropyl)-3-nitropyridine-2,6-diamine
CID 113486256
2-N-(cyclopentylmethyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80783377
6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine
CID 103065315
1-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 80842246
6-N-ethyl-3-nitro-2-N-propan-2-ylpyridine-2,6-diamine
CID 80765185
1-cyclopropyl-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]ethanol
CID 80830213
6-N-ethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80790831
2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-N-methylacetamide
CID 80782745
4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol
CID 81134514

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol (CID 114632983) is 3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol is CCNc1ccc([N+](=O)[O-])c(NC2CC(O)C2(C)C)n1.
What is the InChIKey of 3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol?
The InChIKey is HCFGVGHVPZIFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-14-11-6-5-8(17(19)20)12(16-11)15-9-7-10(18)13(9,2)3/h5-6,9-10,18H,4,7H2,1-3H3,(H2,14,15,16).
What are the key properties of 3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol?
3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol has a molecular weight of 280.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 114632983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).