2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline

C13H20N4O2 — CID 80792259

IUPAC2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline
SMILESCC(C)N1CCN(c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H20N4O2/c1-10(2)15-6-8-16(9-7-15)12-5-3-4-11(14)13(12)17(18)19/h3-5,10H,6-9,14H2,1-2H3
InChIKeyOULGVBIXDBKSCO-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.71
Rot. Bonds3

About 2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline

2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline (PubChem CID 80792259) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline
PubChem CID80792259
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline
SMILESCC(C)N1CCN(c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H20N4O2/c1-10(2)15-6-8-16(9-7-15)12-5-3-4-11(14)13(12)17(18)19/h3-5,10H,6-9,14H2,1-2H3
InChIKeyOULGVBIXDBKSCO-UHFFFAOYSA-N
XLogP1.71
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.71
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

ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 144667576
2-nitro-3-(4-propylpiperazin-1-yl)aniline
CID 80756430
5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
CID 55080250
1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile
CID 166081361
2-nitro-3-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 90422672
2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 107226740
3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
CID 80805662
2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline
CID 80857830
2-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 60579372
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476620
4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
CID 80834606

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline?
The IUPAC name of 2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline (CID 80792259) is 2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline.
What is the SMILES notation for 2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline?
The canonical SMILES for 2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline is CC(C)N1CCN(c2cccc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline?
The InChIKey is OULGVBIXDBKSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-10(2)15-6-8-16(9-7-15)12-5-3-4-11(14)13(12)17(18)19/h3-5,10H,6-9,14H2,1-2H3.
What are the key properties of 2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline?
2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline has a molecular weight of 264.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline is sourced from PubChem (CID 80792259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).