[1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine

C13H20N4O3 — CID 80506517

IUPAC[1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
SMILESCOc1ccc([N+](=O)[O-])c(N2CCN(C)CC2CN)c1
InChIInChI=1S/C13H20N4O3/c1-15-5-6-16(10(8-14)9-15)13-7-11(20-2)3-4-12(13)17(18)19/h3-4,7,10H,5-6,8-9,14H2,1-2H3
InChIKeyYGTAXXGMCUWWLR-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.68
Rot. Bonds4

About [1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine

[1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine (PubChem CID 80506517) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is [1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
PubChem CID80506517
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name[1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
SMILESCOc1ccc([N+](=O)[O-])c(N2CCN(C)CC2CN)c1
InChIInChI=1S/C13H20N4O3/c1-15-5-6-16(10(8-14)9-15)13-7-11(20-2)3-4-12(13)17(18)19/h3-4,7,10H,5-6,8-9,14H2,1-2H3
InChIKeyYGTAXXGMCUWWLR-UHFFFAOYSA-N
XLogP0.68
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine
CID 80506472
[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506352
[1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506290
[4-methyl-1-(5-methyl-4-nitro-2-pyridinyl)piperazin-2-yl]methanamine
CID 83271655
[4-ethyl-1-(5-methyl-2-nitrophenyl)piperidin-2-yl]methanamine
CID 103353489
(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976205
[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115471938
[4-methyl-1-(5-methyl-2-nitrophenyl)piperidin-2-yl]methanamine
CID 103442230
[1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine
CID 103353763
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80504005
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 80505108
[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
CID 116739598

Frequently Asked Questions

What is the IUPAC name of [1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine?
The IUPAC name of [1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine (CID 80506517) is [1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine.
What is the SMILES notation for [1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine?
The canonical SMILES for [1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine is COc1ccc([N+](=O)[O-])c(N2CCN(C)CC2CN)c1.
What is the InChIKey of [1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine?
The InChIKey is YGTAXXGMCUWWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-15-5-6-16(10(8-14)9-15)13-7-11(20-2)3-4-12(13)17(18)19/h3-4,7,10H,5-6,8-9,14H2,1-2H3.
What are the key properties of [1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine?
[1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine has a molecular weight of 280.33 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine is sourced from PubChem (CID 80506517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).