1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine

C13H18BrN3O2 — CID 113222699

IUPAC1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18BrN3O2/c1-2-15-5-7-16(8-6-15)10-11-3-4-12(14)13(9-11)17(18)19/h3-4,9H,2,5-8,10H2,1H3
InChIKeyKNFRYHWGKMEEIK-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.49
Rot. Bonds4

About 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine

1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine (PubChem CID 113222699) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
PubChem CID113222699
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18BrN3O2/c1-2-15-5-7-16(8-6-15)10-11-3-4-12(14)13(9-11)17(18)19/h3-4,9H,2,5-8,10H2,1H3
InChIKeyKNFRYHWGKMEEIK-UHFFFAOYSA-N
XLogP2.49
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.49
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-methylpiperidine
CID 113335244
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 115557926
1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 115558500
1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
CID 103532659
2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 115558520
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460
1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 115557768
1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 115557886
2-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 115280835
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 115557925
1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole
CID 82693026
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine?
The IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine (CID 113222699) is 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine is CCN1CCN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine?
The InChIKey is KNFRYHWGKMEEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-2-15-5-7-16(8-6-15)10-11-3-4-12(14)13(9-11)17(18)19/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine?
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine has a molecular weight of 328.21 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine is sourced from PubChem (CID 113222699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).