ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline

C13H22N4O2 — CID 144667576

IUPACethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCC.CN1CCN(c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H16N4O2.C2H6/c1-13-5-7-14(8-6-13)10-4-2-3-9(12)11(10)15(16)17;1-2/h2-4H,5-8,12H2,1H3;1-2H3
InChIKeyVYQCOOGILOXNRK-UHFFFAOYSA-N
MW266.35 g/mol
LogP1.96
Rot. Bonds2

About ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline

ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline (PubChem CID 144667576) has the molecular formula C13H22N4O2 and a molecular weight of 266.35 g/mol. Its IUPAC name is ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound Nameethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline
PubChem CID144667576
Molecular FormulaC13H22N4O2
Molecular Weight266.35 g/mol
Exact Mass266.17
IUPAC Nameethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCC.CN1CCN(c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H16N4O2.C2H6/c1-13-5-7-14(8-6-13)10-4-2-3-9(12)11(10)15(16)17;1-2/h2-4H,5-8,12H2,1H3;1-2H3
InChIKeyVYQCOOGILOXNRK-UHFFFAOYSA-N
XLogP1.96
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 51.96
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

2-nitro-3-(4-propylpiperazin-1-yl)aniline
CID 80756430
2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline
CID 80792259
2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 107226740
1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile
CID 166081361
2-nitro-3-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 90422672
(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 115548225
ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
CID 91421096
2-(4-methylpiperazin-1-yl)-6-nitrobenzamide
CID 139779623
3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
CID 80805662
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline
CID 161307222
4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
CID 80834606

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline (CID 144667576) is ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline is CC.CN1CCN(c2cccc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is VYQCOOGILOXNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2.C2H6/c1-13-5-7-14(8-6-13)10-4-2-3-9(12)11(10)15(16)17;1-2/h2-4H,5-8,12H2,1H3;1-2H3.
What are the key properties of ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline?
ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 266.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 144667576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).