1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride

C13H20ClN3O3 — CID 2993253

IUPAC1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
SMILESCN1CCN(CCOc2cccc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-14-5-7-15(8-6-14)9-10-19-13-4-2-3-12(11-13)16(17)18;/h2-4,11H,5-10H2,1H3;1H
InChIKeyAOFYEKSVCRDDNM-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.64
Rot. Bonds5

About 1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride

1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride (PubChem CID 2993253) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is 1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
PubChem CID2993253
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Name1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
SMILESCN1CCN(CCOc2cccc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-14-5-7-15(8-6-14)9-10-19-13-4-2-3-12(11-13)16(17)18;/h2-4,11H,5-10H2,1H3;1H
InChIKeyAOFYEKSVCRDDNM-UHFFFAOYSA-N
XLogP1.64
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
2,6-dimethyl-4-[3-(3-nitrophenoxy)propyl]morpholine
CID 2995034
(2R,6S)-2,6-dimethyl-4-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]morpholine
CID 7379909
1-methyl-4-[2-(3-propan-2-ylphenoxy)ethyl]piperazine
CID 59135331
1-nitro-3-octoxybenzene
CID 3442932
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 19872056
4-methyl-1-[2-(3-nitrophenoxy)ethyl]pyridin-2-one
CID 75484382
1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 36922135
4-(3-nitrophenoxy)butan-2-one
CID 60693072
N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide
CID 111363356

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride?
The IUPAC name of 1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride (CID 2993253) is 1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride is CN1CCN(CCOc2cccc([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of 1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride?
The InChIKey is AOFYEKSVCRDDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.ClH/c1-14-5-7-15(8-6-14)9-10-19-13-4-2-3-12(11-13)16(17)18;/h2-4,11H,5-10H2,1H3;1H.
What are the key properties of 1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride?
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride is sourced from PubChem (CID 2993253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).