2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile

C14H21N5O2 — CID 82794892

IUPAC2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile
SMILESCC(C)CC(CN(C)C)Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O2/c1-10(2)7-12(9-18(3)4)17-14-13(19(20)21)11(8-15)5-6-16-14/h5-6,10,12H,7,9H2,1-4H3,(H,16,17)
InChIKeyKGSABTVHSYIGAQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.25
Rot. Bonds7

About 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile

2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile (PubChem CID 82794892) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile
PubChem CID82794892
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile
SMILESCC(C)CC(CN(C)C)Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O2/c1-10(2)7-12(9-18(3)4)17-14-13(19(20)21)11(8-15)5-6-16-14/h5-6,10,12H,7,9H2,1-4H3,(H,16,17)
InChIKeyKGSABTVHSYIGAQ-UHFFFAOYSA-N
XLogP2.25
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
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

2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 62099704
2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82814100
2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82813436
3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]pyrazine-2-carbonitrile
CID 62673246
2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82812615
2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711519
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 116650598
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile
CID 80718459
2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile
CID 82813746
2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 75426709
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 115697003

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile (CID 82794892) is 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile is CC(C)CC(CN(C)C)Nc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is KGSABTVHSYIGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-10(2)7-12(9-18(3)4)17-14-13(19(20)21)11(8-15)5-6-16-14/h5-6,10,12H,7,9H2,1-4H3,(H,16,17).
What are the key properties of 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile?
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 291.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82794892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).