[4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine

C13H20N4O2 — CID 80506472

IUPAC[4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine
SMILESCc1ccc([N+](=O)[O-])c(N2CCN(C)CC2CN)c1
InChIInChI=1S/C13H20N4O2/c1-10-3-4-12(17(18)19)13(7-10)16-6-5-15(2)9-11(16)8-14/h3-4,7,11H,5-6,8-9,14H2,1-2H3
InChIKeyATRCQDFPZANYPO-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.98
Rot. Bonds3

About [4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine

[4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine (PubChem CID 80506472) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is [4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine
PubChem CID80506472
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name[4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine
SMILESCc1ccc([N+](=O)[O-])c(N2CCN(C)CC2CN)c1
InChIInChI=1S/C13H20N4O2/c1-10-3-4-12(17(18)19)13(7-10)16-6-5-15(2)9-11(16)8-14/h3-4,7,11H,5-6,8-9,14H2,1-2H3
InChIKeyATRCQDFPZANYPO-UHFFFAOYSA-N
XLogP0.98
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.98
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

[1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506517
[4-ethyl-1-(5-methyl-2-nitrophenyl)piperidin-2-yl]methanamine
CID 103353489
[4-methyl-1-(5-methyl-2-nitrophenyl)piperidin-2-yl]methanamine
CID 103442230
[1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506290
[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506352
[4-methyl-1-(5-methyl-4-nitro-2-pyridinyl)piperazin-2-yl]methanamine
CID 83271655
2-methyl-1-(5-methyl-2-nitrophenyl)piperidin-4-amine
CID 113284668
[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115471938
1-(5-methyl-2-nitrophenyl)piperidin-4-amine
CID 71063718
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 80504889
[1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine
CID 103353763
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 80504066

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine?
The IUPAC name of [4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine (CID 80506472) is [4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine.
What is the SMILES notation for [4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine?
The canonical SMILES for [4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine is Cc1ccc([N+](=O)[O-])c(N2CCN(C)CC2CN)c1.
What is the InChIKey of [4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine?
The InChIKey is ATRCQDFPZANYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-10-3-4-12(17(18)19)13(7-10)16-6-5-15(2)9-11(16)8-14/h3-4,7,11H,5-6,8-9,14H2,1-2H3.
What are the key properties of [4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine?
[4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine has a molecular weight of 264.33 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine is sourced from PubChem (CID 80506472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).