3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile

C15H22N4O2 — CID 80790276

IUPAC3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile
SMILESCCNc1cc(N(CCC#N)CC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O2/c1-4-17-13-8-14(10-15(9-13)19(20)21)18(7-5-6-16)11-12(2)3/h8-10,12,17H,4-5,7,11H2,1-3H3
InChIKeyJXJGQLWJIHPJBH-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.40
Rot. Bonds8

About 3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile

3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile (PubChem CID 80790276) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile.

Molecular Properties

Compound Name3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile
PubChem CID80790276
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile
SMILESCCNc1cc(N(CCC#N)CC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O2/c1-4-17-13-8-14(10-15(9-13)19(20)21)18(7-5-6-16)11-12(2)3/h8-10,12,17H,4-5,7,11H2,1-3H3
InChIKeyJXJGQLWJIHPJBH-UHFFFAOYSA-N
XLogP3.40
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile
CID 80811358
3-N-[1-(dimethylamino)propan-2-yl]-1-N,3-N-diethyl-5-nitrobenzene-1,3-diamine
CID 103192460
2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide
CID 80809284
1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80790869
2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol
CID 107495088
3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661505
3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile
CID 80914174
3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661522
4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile
CID 81274169
N-ethyl-3-(2-methylpropoxy)-5-nitroaniline
CID 80860634
3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile?
The IUPAC name of 3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile (CID 80790276) is 3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile.
What is the SMILES notation for 3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile?
The canonical SMILES for 3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile is CCNc1cc(N(CCC#N)CC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile?
The InChIKey is JXJGQLWJIHPJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-4-17-13-8-14(10-15(9-13)19(20)21)18(7-5-6-16)11-12(2)3/h8-10,12,17H,4-5,7,11H2,1-3H3.
What are the key properties of 3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile?
3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile has a molecular weight of 290.37 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile is sourced from PubChem (CID 80790276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).