1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine

C13H19N3O3 — CID 65462208

IUPAC1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine
SMILESCOc1cc(N2CCNCC2(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-13(2)9-14-6-7-15(13)10-4-5-11(16(17)18)12(8-10)19-3/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyZZXKHGYSBPLLOL-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.79
Rot. Bonds3

About 1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine

1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine (PubChem CID 65462208) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine
PubChem CID65462208
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine
SMILESCOc1cc(N2CCNCC2(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-13(2)9-14-6-7-15(13)10-4-5-11(16(17)18)12(8-10)19-3/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyZZXKHGYSBPLLOL-UHFFFAOYSA-N
XLogP1.79
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.79
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

2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine
CID 65462007
2,2-dimethyl-1-(4-nitrophenyl)piperazine
CID 65463015
1-(3-methoxy-4-nitrophenyl)-2-methylpiperazine
CID 63671862
2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine
CID 112649510
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine
CID 65460801
2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 65462205
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine
CID 66101263
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine (CID 65462208) is 1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine is COc1cc(N2CCNCC2(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine?
The InChIKey is ZZXKHGYSBPLLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2)9-14-6-7-15(13)10-4-5-11(16(17)18)12(8-10)19-3/h4-5,8,14H,6-7,9H2,1-3H3.
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine?
1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine has a molecular weight of 265.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine is sourced from PubChem (CID 65462208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).