4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione

C14H18BrN3O2 — CID 82968256

IUPAC4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC(N)c1cc(Br)ccc1N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C14H18BrN3O2/c1-8(16)10-6-9(15)4-5-11(10)18-7-12(19)17-13(20)14(18,2)3/h4-6,8H,7,16H2,1-3H3,(H,17,19,20)
InChIKeyXTQCCUOZSQGOCK-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.71
Rot. Bonds2

About 4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione

4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 82968256) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID82968256
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC(N)c1cc(Br)ccc1N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C14H18BrN3O2/c1-8(16)10-6-9(15)4-5-11(10)18-7-12(19)17-13(20)14(18,2)3/h4-6,8H,7,16H2,1-3H3,(H,17,19,20)
InChIKeyXTQCCUOZSQGOCK-UHFFFAOYSA-N
XLogP1.71
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione (CID 82968256) is 4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione is CC(N)c1cc(Br)ccc1N1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is XTQCCUOZSQGOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-8(16)10-6-9(15)4-5-11(10)18-7-12(19)17-13(20)14(18,2)3/h4-6,8H,7,16H2,1-3H3,(H,17,19,20).
What are the key properties of 4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione?
4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 340.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)-4-bromophenyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 82968256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).