4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione

C12H14BrN3O2 — CID 66085166

IUPAC4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione
SMILESCNCc1ccc(Br)cc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H14BrN3O2/c1-14-5-8-2-3-9(13)4-10(8)16-6-11(17)15-12(18)7-16/h2-4,14H,5-7H2,1H3,(H,15,17,18)
InChIKeyRJNAUAFZRSGLNH-UHFFFAOYSA-N
MW312.17 g/mol
LogP0.63
Rot. Bonds3

About 4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione

4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione (PubChem CID 66085166) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione
PubChem CID66085166
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione
SMILESCNCc1ccc(Br)cc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H14BrN3O2/c1-14-5-8-2-3-9(13)4-10(8)16-6-11(17)15-12(18)7-16/h2-4,14H,5-7H2,1H3,(H,15,17,18)
InChIKeyRJNAUAFZRSGLNH-UHFFFAOYSA-N
XLogP0.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-piperidin-1-ylphenyl)-N-methylmethanamine
CID 43281124
1-[2-(8-azaspiro[4.5]decan-8-yl)-4-bromophenyl]-N-methylmethanamine
CID 63158654
1-[4-bromo-2-(4,4-diethylpiperidin-1-yl)phenyl]-N-methylmethanamine
CID 63553090
1-[4-bromo-2-(4-ethoxypiperidin-1-yl)phenyl]-N-methylmethanamine
CID 61215787
[4-[5-bromo-2-(methylaminomethyl)phenyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114777542
1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one
CID 63069992
1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine
CID 114061775
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177
4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one
CID 114064599
[1-[5-bromo-2-(methylaminomethyl)phenyl]pyrrolidin-2-yl]methanol
CID 61411184
N-[[4-bromo-2-(1,3-dihydroisoindol-2-yl)phenyl]methyl]cyclopropanamine
CID 62205571
4-bromo-2-(methylaminomethyl)benzaldehyde
CID 178141211

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione?
The IUPAC name of 4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione (CID 66085166) is 4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione?
The canonical SMILES for 4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione is CNCc1ccc(Br)cc1N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione?
The InChIKey is RJNAUAFZRSGLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-14-5-8-2-3-9(13)4-10(8)16-6-11(17)15-12(18)7-16/h2-4,14H,5-7H2,1H3,(H,15,17,18).
What are the key properties of 4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione?
4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione has a molecular weight of 312.17 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione is sourced from PubChem (CID 66085166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).