1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine

C15H23N3O3 — CID 139638766

IUPAC1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine
SMILESCC(C)(CCN1CCNCC1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-15(2,6-9-17-10-7-16-8-11-17)21-14-5-3-4-13(12-14)18(19)20/h3-5,12,16H,6-11H2,1-2H3
InChIKeyUAPMPEMOOLZHRJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.05
Rot. Bonds6

About 1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine

1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine (PubChem CID 139638766) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine.

Molecular Properties

Compound Name1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine
PubChem CID139638766
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine
SMILESCC(C)(CCN1CCNCC1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-15(2,6-9-17-10-7-16-8-11-17)21-14-5-3-4-13(12-14)18(19)20/h3-5,12,16H,6-11H2,1-2H3
InChIKeyUAPMPEMOOLZHRJ-UHFFFAOYSA-N
XLogP2.05
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
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

3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139639352
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate
CID 139638894
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
ethane;4-(3-nitrophenoxy)piperidine
CID 156721949
1-(3-nitrophenyl)piperazine
CID 2760216
1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120
1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303263
3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638534
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine
CID 139638768

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine?
The IUPAC name of 1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine (CID 139638766) is 1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine.
What is the SMILES notation for 1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine?
The canonical SMILES for 1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine is CC(C)(CCN1CCNCC1)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine?
The InChIKey is UAPMPEMOOLZHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-15(2,6-9-17-10-7-16-8-11-17)21-14-5-3-4-13(12-14)18(19)20/h3-5,12,16H,6-11H2,1-2H3.
What are the key properties of 1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine?
1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine has a molecular weight of 293.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine is sourced from PubChem (CID 139638766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).