2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine

C14H18N4O3 — CID 80792924

IUPAC2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NC(C)c2cc(C)oc2C)n1
InChIInChI=1S/C14H18N4O3/c1-8-7-11(10(3)21-8)9(2)16-14-12(18(19)20)5-6-13(15-4)17-14/h5-7,9H,1-4H3,(H2,15,16,17)
InChIKeyDPWFXTZAGXHXSJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.41
Rot. Bonds5

About 2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine

2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine (PubChem CID 80792924) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
PubChem CID80792924
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NC(C)c2cc(C)oc2C)n1
InChIInChI=1S/C14H18N4O3/c1-8-7-11(10(3)21-8)9(2)16-14-12(18(19)20)5-6-13(15-4)17-14/h5-7,9H,1-4H3,(H2,15,16,17)
InChIKeyDPWFXTZAGXHXSJ-UHFFFAOYSA-N
XLogP3.41
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.41
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'}

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Related Compounds

N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-3-nitropyridin-2-amine
CID 81138254
6-N-methyl-2-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 80800953
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 104507923
2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80783338
2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80804116
3-methyl-2-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butanamide
CID 106347453
6-N-methyl-3-nitro-2-N-(1-piperidin-1-ylpropan-2-yl)pyridine-2,6-diamine
CID 80783478
5-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methylpyridin-2-amine
CID 103915139
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 63747162
2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80842747
6-N-methyl-2-N-(7-methyloctyl)-3-nitropyridine-2,6-diamine
CID 107818912
6-N-ethyl-3-nitro-2-N-propan-2-ylpyridine-2,6-diamine
CID 80765185

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine (CID 80792924) is 2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(NC(C)c2cc(C)oc2C)n1.
What is the InChIKey of 2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The InChIKey is DPWFXTZAGXHXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-8-7-11(10(3)21-8)9(2)16-14-12(18(19)20)5-6-13(15-4)17-14/h5-7,9H,1-4H3,(H2,15,16,17).
What are the key properties of 2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine has a molecular weight of 290.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80792924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).