1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine

C14H21N3O2 — CID 171509282

IUPAC1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine
SMILESCCN1CCN(CCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H21N3O2/c1-2-15-8-10-16(11-9-15)7-6-13-4-3-5-14(12-13)17(18)19/h3-5,12H,2,6-11H2,1H3
InChIKeyFOJJPDOJLTWPNS-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.77
Rot. Bonds5

About 1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine

1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine (PubChem CID 171509282) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine
PubChem CID171509282
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine
SMILESCCN1CCN(CCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H21N3O2/c1-2-15-8-10-16(11-9-15)7-6-13-4-3-5-14(12-13)17(18)19/h3-5,12H,2,6-11H2,1H3
InChIKeyFOJJPDOJLTWPNS-UHFFFAOYSA-N
XLogP1.77
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.77
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-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone
CID 20600738
[1-[2-(3-nitrophenyl)ethyl]-1,4-azaborinan-4-yl]oxymethanamine
CID 70315691
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
2-(4-ethylpiperazin-1-yl)-2-(3-nitrophenyl)ethanamine
CID 82043498
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
CID 157363920
CID 157363920
1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine
CID 120971867
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
1-nitro-3-(2-propylsulfonylethyl)benzene
CID 159333189
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine?
The IUPAC name of 1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine (CID 171509282) is 1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine is CCN1CCN(CCc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine?
The InChIKey is FOJJPDOJLTWPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-15-8-10-16(11-9-15)7-6-13-4-3-5-14(12-13)17(18)19/h3-5,12H,2,6-11H2,1H3.
What are the key properties of 1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine?
1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine has a molecular weight of 263.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 171509282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).