1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine

C14H17N3O2 — CID 133389129

IUPAC1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine
SMILESC#CCN1CCN(c2ccc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17N3O2/c1-3-6-15-7-9-16(10-8-15)13-5-4-12(2)11-14(13)17(18)19/h1,4-5,11H,6-10H2,2H3
InChIKeyUIPYPDFGIIWTBT-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.66
Rot. Bonds3

About 1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine

1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine (PubChem CID 133389129) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine.

Molecular Properties

Compound Name1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine
PubChem CID133389129
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine
SMILESC#CCN1CCN(c2ccc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17N3O2/c1-3-6-15-7-9-16(10-8-15)13-5-4-12(2)11-14(13)17(18)19/h1,4-5,11H,6-10H2,2H3
InChIKeyUIPYPDFGIIWTBT-UHFFFAOYSA-N
XLogP1.66
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine
CID 133389453
2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 63344088
1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine
CID 144915652
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011
4-(2-methoxyethoxy)-1-(4-methyl-2-nitrophenyl)piperidine
CID 133389723
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 27155798
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine?
The IUPAC name of 1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine (CID 133389129) is 1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine.
What is the SMILES notation for 1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine?
The canonical SMILES for 1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine is C#CCN1CCN(c2ccc(C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine?
The InChIKey is UIPYPDFGIIWTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-6-15-7-9-16(10-8-15)13-5-4-12(2)11-14(13)17(18)19/h1,4-5,11H,6-10H2,2H3.
What are the key properties of 1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine?
1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine has a molecular weight of 259.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine is sourced from PubChem (CID 133389129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).