5-(4-ethylpiperazin-1-yl)-2-nitroaniline

C12H18N4O2 — CID 59845904

IUPAC5-(4-ethylpiperazin-1-yl)-2-nitroaniline
SMILESCCN1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C12H18N4O2/c1-2-14-5-7-15(8-6-14)10-3-4-12(16(17)18)11(13)9-10/h3-4,9H,2,5-8,13H2,1H3
InChIKeyRYFZIWWRRSSRDC-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.32
Rot. Bonds3

About 5-(4-ethylpiperazin-1-yl)-2-nitroaniline

5-(4-ethylpiperazin-1-yl)-2-nitroaniline (PubChem CID 59845904) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-(4-ethylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound Name5-(4-ethylpiperazin-1-yl)-2-nitroaniline
PubChem CID59845904
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name5-(4-ethylpiperazin-1-yl)-2-nitroaniline
SMILESCCN1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C12H18N4O2/c1-2-14-5-7-15(8-6-14)10-3-4-12(16(17)18)11(13)9-10/h3-4,9H,2,5-8,13H2,1H3
InChIKeyRYFZIWWRRSSRDC-UHFFFAOYSA-N
XLogP1.32
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[4-(2-methylpropyl)piperazin-1-yl]-2-nitroaniline
CID 106751657
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 58624651
5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline
CID 106751654
2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
CID 170549661
2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7059955
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
5-[4-(2-aminoethyl)piperidin-1-yl]-2-nitroaniline
CID 106749863
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 46817628
1-(3-amino-4-nitrophenyl)azetidin-3-amine
CID 106749879
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline
CID 58624800
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of 5-(4-ethylpiperazin-1-yl)-2-nitroaniline (CID 59845904) is 5-(4-ethylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for 5-(4-ethylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for 5-(4-ethylpiperazin-1-yl)-2-nitroaniline is CCN1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1.
What is the InChIKey of 5-(4-ethylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is RYFZIWWRRSSRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-2-14-5-7-15(8-6-14)10-3-4-12(16(17)18)11(13)9-10/h3-4,9H,2,5-8,13H2,1H3.
What are the key properties of 5-(4-ethylpiperazin-1-yl)-2-nitroaniline?
5-(4-ethylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 59845904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).