4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione

C13H16BrN3O2 — CID 107274972

IUPAC4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1c1ccc(CN)c(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-13(2)12(19)16-11(18)7-17(13)9-4-3-8(6-15)10(14)5-9/h3-5H,6-7,15H2,1-2H3,(H,16,18,19)
InChIKeyREDYEASDYLXQHI-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.15
Rot. Bonds2

About 4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione

4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 107274972) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID107274972
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1c1ccc(CN)c(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-13(2)12(19)16-11(18)7-17(13)9-4-3-8(6-15)10(14)5-9/h3-5H,6-7,15H2,1-2H3,(H,16,18,19)
InChIKeyREDYEASDYLXQHI-UHFFFAOYSA-N
XLogP1.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.15
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

4-(5-bromo-3-pyridinyl)-3,3-dimethylpiperazine-2,6-dione
CID 104531832
4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-fluorobenzonitrile
CID 115367626
4-(3-bromo-4-pyridinyl)-3,3-dimethylpiperazine-2,6-dione
CID 104778520
4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione
CID 82968256
4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione
CID 114870471
4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075711
4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075360
5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile
CID 115487756
1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317727
4-[2-(4-bromophenyl)acetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66074596
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile
CID 102816740
3,3-dimethyl-4-[5-(methylamino)-3-pyridinyl]piperazine-2,6-dione
CID 113424129

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione (CID 107274972) is 4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1c1ccc(CN)c(Br)c1.
What is the InChIKey of 4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is REDYEASDYLXQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-13(2)12(19)16-11(18)7-17(13)9-4-3-8(6-15)10(14)5-9/h3-5H,6-7,15H2,1-2H3,(H,16,18,19).
What are the key properties of 4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione?
4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 326.19 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 107274972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).