1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone

C13H18N4O3 — CID 98021669

IUPAC1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O3/c1-10(18)15-4-6-16(7-5-15)12-3-2-11(9-14)8-13(12)17(19)20/h2-3,8H,4-7,9,14H2,1H3
InChIKeyVXYSFDRWDIUXCP-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.72
Rot. Bonds3

About 1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone

1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone (PubChem CID 98021669) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
PubChem CID98021669
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O3/c1-10(18)15-4-6-16(7-5-15)12-3-2-11(9-14)8-13(12)17(19)20/h2-3,8H,4-7,9,14H2,1H3
InChIKeyVXYSFDRWDIUXCP-UHFFFAOYSA-N
XLogP0.72
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.72
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

4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 167440244
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
CID 119569280
4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 119606137
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793
4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide
CID 119653269
[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119266930
2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine
CID 170868552
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone (CID 98021669) is 1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CN)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone?
The InChIKey is VXYSFDRWDIUXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-10(18)15-4-6-16(7-5-15)12-3-2-11(9-14)8-13(12)17(19)20/h2-3,8H,4-7,9,14H2,1H3.
What are the key properties of 1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone?
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone has a molecular weight of 278.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 98021669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).