1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine

C18H21N3O3 — CID 67725452

IUPAC1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine
SMILESCN1CCN(c2ccccc2OCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H21N3O3/c1-19-9-11-20(12-10-19)17-7-2-3-8-18(17)24-14-15-5-4-6-16(13-15)21(22)23/h2-8,13H,9-12,14H2,1H3
InChIKeyYUDMCLHBQTXONB-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.93
Rot. Bonds5

About 1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine

1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine (PubChem CID 67725452) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine
PubChem CID67725452
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine
SMILESCN1CCN(c2ccccc2OCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H21N3O3/c1-19-9-11-20(12-10-19)17-7-2-3-8-18(17)24-14-15-5-4-6-16(13-15)21(22)23/h2-8,13H,9-12,14H2,1H3
InChIKeyYUDMCLHBQTXONB-UHFFFAOYSA-N
XLogP2.93
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.93
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-methyl-4-(2-phenylmethoxyphenyl)piperazine
CID 58996693
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
2-[(3-nitrophenyl)methoxy]aniline
CID 55032299
1-[2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 43503886
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene
CID 112787351
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791208
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene
CID 78906355

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine?
The IUPAC name of 1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine (CID 67725452) is 1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine is CN1CCN(c2ccccc2OCc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine?
The InChIKey is YUDMCLHBQTXONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-19-9-11-20(12-10-19)17-7-2-3-8-18(17)24-14-15-5-4-6-16(13-15)21(22)23/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine?
1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine has a molecular weight of 327.38 g/mol, XLogP of 2.93, 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-nitrophenyl)methoxy]phenyl]piperazine is sourced from PubChem (CID 67725452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).