1-[1-(3-nitrophenyl)propyl]piperazine

C13H19N3O2 — CID 54914405

IUPAC1-[1-(3-nitrophenyl)propyl]piperazine
SMILESCCC(c1cccc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C13H19N3O2/c1-2-13(15-8-6-14-7-9-15)11-4-3-5-12(10-11)16(17)18/h3-5,10,13-14H,2,6-9H2,1H3
InChIKeyIZELXJMVSZMQEK-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.95
Rot. Bonds4

About 1-[1-(3-nitrophenyl)propyl]piperazine

1-[1-(3-nitrophenyl)propyl]piperazine (PubChem CID 54914405) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[1-(3-nitrophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[1-(3-nitrophenyl)propyl]piperazine
PubChem CID54914405
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[1-(3-nitrophenyl)propyl]piperazine
SMILESCCC(c1cccc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C13H19N3O2/c1-2-13(15-8-6-14-7-9-15)11-4-3-5-12(10-11)16(17)18/h3-5,10,13-14H,2,6-9H2,1H3
InChIKeyIZELXJMVSZMQEK-UHFFFAOYSA-N
XLogP1.95
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(1R)-1-(3-nitrophenyl)propyl]piperazine
CID 93464473
1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine
CID 171272406
(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171182862
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine
CID 171272408
1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303263
1-[1-(3-nitrophenyl)propyl]azetidin-3-amine
CID 65244856
2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde
CID 87551784
1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285033
3-(1-piperazin-1-ylpropyl)phenol;dihydrochloride
CID 23080544
N-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-amine
CID 62535959
2-(4-ethylpiperazin-1-yl)-2-(3-nitrophenyl)ethanamine
CID 82043498

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-nitrophenyl)propyl]piperazine?
The IUPAC name of 1-[1-(3-nitrophenyl)propyl]piperazine (CID 54914405) is 1-[1-(3-nitrophenyl)propyl]piperazine.
What is the SMILES notation for 1-[1-(3-nitrophenyl)propyl]piperazine?
The canonical SMILES for 1-[1-(3-nitrophenyl)propyl]piperazine is CCC(c1cccc([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of 1-[1-(3-nitrophenyl)propyl]piperazine?
The InChIKey is IZELXJMVSZMQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-13(15-8-6-14-7-9-15)11-4-3-5-12(10-11)16(17)18/h3-5,10,13-14H,2,6-9H2,1H3.
What are the key properties of 1-[1-(3-nitrophenyl)propyl]piperazine?
1-[1-(3-nitrophenyl)propyl]piperazine has a molecular weight of 249.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-nitrophenyl)propyl]piperazine is sourced from PubChem (CID 54914405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).