2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile

C14H13N5O2 — CID 116650598

IUPAC2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile
SMILESCC(Nc1nccc(C#N)c1[N+](=O)[O-])c1ccc(N)cc1
InChIInChI=1S/C14H13N5O2/c1-9(10-2-4-12(16)5-3-10)18-14-13(19(20)21)11(8-15)6-7-17-14/h2-7,9H,16H2,1H3,(H,17,18)
InChIKeyGLKMVMYOARVNJA-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.62
Rot. Bonds4

About 2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile

2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile (PubChem CID 116650598) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile
PubChem CID116650598
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile
SMILESCC(Nc1nccc(C#N)c1[N+](=O)[O-])c1ccc(N)cc1
InChIInChI=1S/C14H13N5O2/c1-9(10-2-4-12(16)5-3-10)18-14-13(19(20)21)11(8-15)6-7-17-14/h2-7,9H,16H2,1H3,(H,17,18)
InChIKeyGLKMVMYOARVNJA-UHFFFAOYSA-N
XLogP2.62
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82812615
2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 75426709
2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82813436
2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 82813994
2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82814100
3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile
CID 80516551
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile
CID 82794892
5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
CID 116650565
N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
CID 116650532
2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82814093

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile (CID 116650598) is 2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile is CC(Nc1nccc(C#N)c1[N+](=O)[O-])c1ccc(N)cc1.
What is the InChIKey of 2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile?
The InChIKey is GLKMVMYOARVNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-9(10-2-4-12(16)5-3-10)18-14-13(19(20)21)11(8-15)6-7-17-14/h2-7,9H,16H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile?
2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile has a molecular weight of 283.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 116650598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).