3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol

C13H20N4O3 — CID 80856654

IUPAC3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol
SMILESCCNc1ccc([N+](=O)[O-])c(N(C)CC2CC(O)C2)n1
InChIInChI=1S/C13H20N4O3/c1-3-14-12-5-4-11(17(19)20)13(15-12)16(2)8-9-6-10(18)7-9/h4-5,9-10,18H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyQJXMLTULPYIXNS-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.63
Rot. Bonds6

About 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol

3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol (PubChem CID 80856654) 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]-methylamino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol
PubChem CID80856654
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol
SMILESCCNc1ccc([N+](=O)[O-])c(N(C)CC2CC(O)C2)n1
InChIInChI=1S/C13H20N4O3/c1-3-14-12-5-4-11(17(19)20)13(15-12)16(2)8-9-6-10(18)7-9/h4-5,9-10,18H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyQJXMLTULPYIXNS-UHFFFAOYSA-N
XLogP1.63
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
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'}

Analyze 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol with MolForge

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Related Compounds

6-N-ethyl-2-N-methyl-3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80782981
6-N-ethyl-2-N-methyl-3-nitro-2-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
CID 80774376
2-N-cyclohexyl-6-N-ethyl-2-N-methyl-3-nitropyridine-2,6-diamine
CID 80761700
3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106138108
2-N-butan-2-yl-6-N-ethyl-2-N-methyl-3-nitropyridine-2,6-diamine
CID 80774148
6-N-ethyl-2-N-methyl-2-N-(2-methylcyclohexyl)-3-nitropyridine-2,6-diamine
CID 80788382
2-[cyclopentyl-[6-(ethylamino)-3-nitro-2-pyridinyl]amino]ethanol
CID 80786969
2-N-[2-(dimethylamino)ethyl]-6-N-ethyl-3-nitro-2-N-propylpyridine-2,6-diamine
CID 80796707
6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine
CID 112667980
1-[6-(ethylamino)-3-nitro-2-pyridinyl]pyrrolidin-3-ol
CID 80823438
3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol
CID 114632983
2-N-(cyclopentylmethyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80783377

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol (CID 80856654) is 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol is CCNc1ccc([N+](=O)[O-])c(N(C)CC2CC(O)C2)n1.
What is the InChIKey of 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol?
The InChIKey is QJXMLTULPYIXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-14-12-5-4-11(17(19)20)13(15-12)16(2)8-9-6-10(18)7-9/h4-5,9-10,18H,3,6-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol?
3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol has a molecular weight of 280.33 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]-methylamino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 80856654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).