3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline

C13H16N4O2 — CID 80857632

IUPAC3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline
SMILESCCNc1cc(-n2cnc(C)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O2/c1-4-14-11-5-12(7-13(6-11)17(18)19)16-8-15-9(2)10(16)3/h5-8,14H,4H2,1-3H3
InChIKeyIJRZGJJFACQQKC-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.83
Rot. Bonds4

About 3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline

3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline (PubChem CID 80857632) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline.

Molecular Properties

Compound Name3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline
PubChem CID80857632
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline
SMILESCCNc1cc(-n2cnc(C)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O2/c1-4-14-11-5-12(7-13(6-11)17(18)19)16-8-15-9(2)10(16)3/h5-8,14H,4H2,1-3H3
InChIKeyIJRZGJJFACQQKC-UHFFFAOYSA-N
XLogP2.83
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.83
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-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline
CID 80841729
1-[3-(ethylamino)-5-nitrophenyl]piperidin-4-ol
CID 80763699
8-[3-(ethylamino)-5-nitrophenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 80818737
3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
CID 80857177
1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80841936
N-ethyl-3-(2-methylpropoxy)-5-nitroaniline
CID 80860634
N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline
CID 80766851
1-[3-(ethylamino)-5-nitrophenyl]-3-methylpyrrolidin-3-ol
CID 103358917
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80835120

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline?
The IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline (CID 80857632) is 3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline.
What is the SMILES notation for 3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline?
The canonical SMILES for 3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline is CCNc1cc(-n2cnc(C)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline?
The InChIKey is IJRZGJJFACQQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-4-14-11-5-12(7-13(6-11)17(18)19)16-8-15-9(2)10(16)3/h5-8,14H,4H2,1-3H3.
What are the key properties of 3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline?
3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline has a molecular weight of 260.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline is sourced from PubChem (CID 80857632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).