1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine

C14H19N3O2 — CID 163772976

IUPAC1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine
SMILESC=Cc1cc(CN2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2/c1-3-13-10-12(4-5-14(13)17(18)19)11-16-8-6-15(2)7-9-16/h3-5,10H,1,6-9,11H2,2H3
InChIKeyMIAAPJHTMRJRMO-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.99
Rot. Bonds4

About 1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine

1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine (PubChem CID 163772976) has the molecular formula C14H19N3O2 and a molecular weight of 261.33 g/mol. Its IUPAC name is 1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine
PubChem CID163772976
Molecular FormulaC14H19N3O2
Molecular Weight261.33 g/mol
Exact Mass261.15
IUPAC Name1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine
SMILESC=Cc1cc(CN2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2/c1-3-13-10-12(4-5-14(13)17(18)19)11-16-8-6-15(2)7-9-16/h3-5,10H,1,6-9,11H2,2H3
InChIKeyMIAAPJHTMRJRMO-UHFFFAOYSA-N
XLogP1.99
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.99
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'}

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Related Compounds

1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol
CID 142981837
1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane
CID 166880014
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperazine
CID 71214328
3-ethenyl-4-nitrophenol
CID 18352402
2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline
CID 142981829
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 143655275
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline
CID 11271626

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine (CID 163772976) is 1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine is C=Cc1cc(CN2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine?
The InChIKey is MIAAPJHTMRJRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-13-10-12(4-5-14(13)17(18)19)11-16-8-6-15(2)7-9-16/h3-5,10H,1,6-9,11H2,2H3.
What are the key properties of 1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine?
1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine has a molecular weight of 261.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 163772976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).