3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol

C13H22N4O3 — CID 80852386

IUPAC3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol
SMILESCCNc1ccc([N+](=O)[O-])c(NCC(CC)CCO)n1
InChIInChI=1S/C13H22N4O3/c1-3-10(7-8-18)9-15-13-11(17(19)20)5-6-12(16-13)14-4-2/h5-6,10,18H,3-4,7-9H2,1-2H3,(H2,14,15,16)
InChIKeyUTJWQSSRKPHPJE-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.24
Rot. Bonds9

About 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol

3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol (PubChem CID 80852386) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol.

Molecular Properties

Compound Name3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol
PubChem CID80852386
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol
SMILESCCNc1ccc([N+](=O)[O-])c(NCC(CC)CCO)n1
InChIInChI=1S/C13H22N4O3/c1-3-10(7-8-18)9-15-13-11(17(19)20)5-6-12(16-13)14-4-2/h5-6,10,18H,3-4,7-9H2,1-2H3,(H2,14,15,16)
InChIKeyUTJWQSSRKPHPJE-UHFFFAOYSA-N
XLogP2.24
TPSA100.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.24
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-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol
CID 81138189
1-cyclopropyl-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]ethanol
CID 80830213
3-methyl-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butan-1-ol
CID 80850424
6-N-ethyl-3-nitro-2-N-propan-2-ylpyridine-2,6-diamine
CID 80765185
N-(2-ethylhexyl)-6-methyl-3-nitropyridin-2-amine
CID 107816616
(2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol
CID 80848436
2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-N-methylacetamide
CID 80782745
6-N-ethyl-2-N-(5-methylhexan-2-yl)-3-nitropyridine-2,6-diamine
CID 80838459
2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutanamide
CID 106347523
3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 83179472
N-ethyl-6-hydrazinyl-3-nitropyridin-2-amine
CID 80932567
ethyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]acetate
CID 80789885

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol?
The IUPAC name of 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol (CID 80852386) is 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol.
What is the SMILES notation for 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol?
The canonical SMILES for 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol is CCNc1ccc([N+](=O)[O-])c(NCC(CC)CCO)n1.
What is the InChIKey of 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol?
The InChIKey is UTJWQSSRKPHPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-10(7-8-18)9-15-13-11(17(19)20)5-6-12(16-13)14-4-2/h5-6,10,18H,3-4,7-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol?
3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.24, 9 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]methyl]pentan-1-ol is sourced from PubChem (CID 80852386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).