1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine

C13H19N3O3 — CID 57421477

IUPAC1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
SMILESCOc1cc([N+](=O)[O-])ccc1CN1CCN(C)CC1
InChIInChI=1S/C13H19N3O3/c1-14-5-7-15(8-6-14)10-11-3-4-12(16(17)18)9-13(11)19-2/h3-4,9H,5-8,10H2,1-2H3
InChIKeyYZYSLARPZYLKBG-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.35
Rot. Bonds4

About 1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine

1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine (PubChem CID 57421477) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
PubChem CID57421477
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
SMILESCOc1cc([N+](=O)[O-])ccc1CN1CCN(C)CC1
InChIInChI=1S/C13H19N3O3/c1-14-5-7-15(8-6-14)10-11-3-4-12(16(17)18)9-13(11)19-2/h3-4,9H,5-8,10H2,1-2H3
InChIKeyYZYSLARPZYLKBG-UHFFFAOYSA-N
XLogP1.35
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.35
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

7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 72950986
1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 90893966
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
CID 22249267
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol
CID 13401339
1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126264
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126206
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
CID 57080324

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine (CID 57421477) is 1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine is COc1cc([N+](=O)[O-])ccc1CN1CCN(C)CC1.
What is the InChIKey of 1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine?
The InChIKey is YZYSLARPZYLKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-14-5-7-15(8-6-14)10-11-3-4-12(16(17)18)9-13(11)19-2/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine?
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine has a molecular weight of 265.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 57421477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).