4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol

C13H20N4O4 — CID 81134514

IUPAC4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol
SMILESCCNc1ccc([N+](=O)[O-])c(NCC2(O)CCOCC2)n1
InChIInChI=1S/C13H20N4O4/c1-2-14-11-4-3-10(17(19)20)12(16-11)15-9-13(18)5-7-21-8-6-13/h3-4,18H,2,5-9H2,1H3,(H2,14,15,16)
InChIKeyCBGVFWARHDSDSB-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.38
Rot. Bonds6

About 4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol

4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol (PubChem CID 81134514) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol
PubChem CID81134514
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol
SMILESCCNc1ccc([N+](=O)[O-])c(NCC2(O)CCOCC2)n1
InChIInChI=1S/C13H20N4O4/c1-2-14-11-4-3-10(17(19)20)12(16-11)15-9-13(18)5-7-21-8-6-13/h3-4,18H,2,5-9H2,1H3,(H2,14,15,16)
InChIKeyCBGVFWARHDSDSB-UHFFFAOYSA-N
XLogP1.38
TPSA109.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

1-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 80842246
6-N-ethyl-2-N-(1-methylcyclopropyl)-3-nitropyridine-2,6-diamine
CID 113486256
2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-N-methylacetamide
CID 80782745
2-N-(cyclopentylmethyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80783377
1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol
CID 80710451
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
3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 106103295
N-ethyl-6-hydrazinyl-3-nitropyridin-2-amine
CID 80932567
3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylpropanamide
CID 106280492
4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol
CID 78929415
ethyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]acetate
CID 80789885

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol (CID 81134514) is 4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol is CCNc1ccc([N+](=O)[O-])c(NCC2(O)CCOCC2)n1.
What is the InChIKey of 4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol?
The InChIKey is CBGVFWARHDSDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-2-14-11-4-3-10(17(19)20)12(16-11)15-9-13(18)5-7-21-8-6-13/h3-4,18H,2,5-9H2,1H3,(H2,14,15,16).
What are the key properties of 4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol?
4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol has a molecular weight of 296.33 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol is sourced from PubChem (CID 81134514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).