4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine

C13H18BrN3O2 — CID 63603728

IUPAC4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine
SMILESCCC1CN(c2ccc(Br)cc2[N+](=O)[O-])CCN1C
InChIInChI=1S/C13H18BrN3O2/c1-3-11-9-16(7-6-15(11)2)12-5-4-10(14)8-13(12)17(18)19/h4-5,8,11H,3,6-7,9H2,1-2H3
InChIKeyGHAAKYAFTLBZMA-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.89
Rot. Bonds3

About 4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine

4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine (PubChem CID 63603728) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine.

Molecular Properties

Compound Name4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine
PubChem CID63603728
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine
SMILESCCC1CN(c2ccc(Br)cc2[N+](=O)[O-])CCN1C
InChIInChI=1S/C13H18BrN3O2/c1-3-11-9-16(7-6-15(11)2)12-5-4-10(14)8-13(12)17(18)19/h4-5,8,11H,3,6-7,9H2,1-2H3
InChIKeyGHAAKYAFTLBZMA-UHFFFAOYSA-N
XLogP2.89
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.89
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-2-nitrophenyl)-3-ethylpiperidin-4-amine
CID 81459176
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133292809
1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
CID 113418501
1-[5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 82968937
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine
CID 82968869
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 114893045
6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364359
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyridin-2-amine
CID 80834838

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine?
The IUPAC name of 4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine (CID 63603728) is 4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine.
What is the SMILES notation for 4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine?
The canonical SMILES for 4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine is CCC1CN(c2ccc(Br)cc2[N+](=O)[O-])CCN1C.
What is the InChIKey of 4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine?
The InChIKey is GHAAKYAFTLBZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-3-11-9-16(7-6-15(11)2)12-5-4-10(14)8-13(12)17(18)19/h4-5,8,11H,3,6-7,9H2,1-2H3.
What are the key properties of 4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine?
4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine has a molecular weight of 328.21 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine is sourced from PubChem (CID 63603728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).