1-benzyl-4-(2-nitrophenyl)piperazine

C17H19N3O2 — CID 518171

IUPAC1-benzyl-4-(2-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O2/c21-20(22)17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyDMENHEVTWVZMAR-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.92
Rot. Bonds4

About 1-benzyl-4-(2-nitrophenyl)piperazine

1-benzyl-4-(2-nitrophenyl)piperazine (PubChem CID 518171) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-benzyl-4-(2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-benzyl-4-(2-nitrophenyl)piperazine
PubChem CID518171
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-benzyl-4-(2-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O2/c21-20(22)17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyDMENHEVTWVZMAR-UHFFFAOYSA-N
XLogP2.92
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
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-benzyl-4-(4-nitro-3-pyridinyl)piperazine
CID 71651530
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613193
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 16656297
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
4-benzyl-1-(2-nitrophenyl)piperidine
CID 7923050
1-benzyl-4-(4-nitro-1H-pyrazol-5-yl)piperazine
CID 4767803
1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3916685
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
1-benzyl-4-(5-nitrothiophen-2-yl)piperazine
CID 4109638

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-nitrophenyl)piperazine?
The IUPAC name of 1-benzyl-4-(2-nitrophenyl)piperazine (CID 518171) is 1-benzyl-4-(2-nitrophenyl)piperazine.
What is the SMILES notation for 1-benzyl-4-(2-nitrophenyl)piperazine?
The canonical SMILES for 1-benzyl-4-(2-nitrophenyl)piperazine is O=[N+]([O-])c1ccccc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(2-nitrophenyl)piperazine?
The InChIKey is DMENHEVTWVZMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-20(22)17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of 1-benzyl-4-(2-nitrophenyl)piperazine?
1-benzyl-4-(2-nitrophenyl)piperazine has a molecular weight of 297.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-nitrophenyl)piperazine is sourced from PubChem (CID 518171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).