1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine

C14H19N5O6 — CID 170862685

IUPAC1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
SMILESCN1CCN(CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N5O6/c1-15-5-7-16(8-6-15)4-2-3-12-13(18(22)23)9-11(17(20)21)10-14(12)19(24)25/h9-10H,2-8H2,1H3
InChIKeyKWAGXLPUFAUVBH-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.59
Rot. Bonds7

About 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine

1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine (PubChem CID 170862685) has the molecular formula C14H19N5O6 and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
PubChem CID170862685
Molecular FormulaC14H19N5O6
Molecular Weight353.34 g/mol
Exact Mass353.13
IUPAC Name1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
SMILESCN1CCN(CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N5O6/c1-15-5-7-16(8-6-15)4-2-3-12-13(18(22)23)9-11(17(20)21)10-14(12)19(24)25/h9-10H,2-8H2,1H3
InChIKeyKWAGXLPUFAUVBH-UHFFFAOYSA-N
XLogP1.59
TPSA135.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol
CID 170862554
N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline
CID 170862646
1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine
CID 170862787
1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine
CID 170864221
2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
CID 39217496
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085
1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol
CID 54605664
2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol
CID 13401339
2-methyl-1,3,5-trinitrobenzene
CID 87172748
6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol
CID 170869412
1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine
CID 170863483
2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862881

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine?
The IUPAC name of 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine (CID 170862685) is 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine.
What is the SMILES notation for 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine?
The canonical SMILES for 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine is CN1CCN(CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine?
The InChIKey is KWAGXLPUFAUVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O6/c1-15-5-7-16(8-6-15)4-2-3-12-13(18(22)23)9-11(17(20)21)10-14(12)19(24)25/h9-10H,2-8H2,1H3.
What are the key properties of 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine?
1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine has a molecular weight of 353.34 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine is sourced from PubChem (CID 170862685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).