4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione

C12H14ClN3O2 — CID 66083936

IUPAC4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione
SMILESCC(N)c1ccc(N2CC(=O)NC(=O)C2)c(Cl)c1
InChIInChI=1S/C12H14ClN3O2/c1-7(14)8-2-3-10(9(13)4-8)16-5-11(17)15-12(18)6-16/h2-4,7H,5-6,14H2,1H3,(H,15,17,18)
InChIKeyOUSASZBVFMZRNO-UHFFFAOYSA-N
MW267.72 g/mol
LogP0.82
Rot. Bonds2

About 4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione

4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione (PubChem CID 66083936) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione
PubChem CID66083936
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione
SMILESCC(N)c1ccc(N2CC(=O)NC(=O)C2)c(Cl)c1
InChIInChI=1S/C12H14ClN3O2/c1-7(14)8-2-3-10(9(13)4-8)16-5-11(17)15-12(18)6-16/h2-4,7H,5-6,14H2,1H3,(H,15,17,18)
InChIKeyOUSASZBVFMZRNO-UHFFFAOYSA-N
XLogP0.82
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one
CID 78935671
4-[2-chloro-4-[1-(methylamino)ethyl]phenyl]piperazine-2,6-dione
CID 66084332
4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methylpiperazin-2-one
CID 64695306
4-(4-amino-2-chlorophenyl)piperazine-2,6-dione
CID 66083498
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 62910177
4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one
CID 102889325
1-[3-chloro-4-(3,4-dimethylpyrrolidin-1-yl)phenyl]ethanamine
CID 79188821
1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine
CID 62908663
(1S)-1-[3-chloro-4-(4,4-diethylpiperidin-1-yl)phenyl]ethanamine
CID 78944491
1-[4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorophenyl]ethanamine
CID 63532102
(1R)-1-[3-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethanamine
CID 63368334
(1R)-1-[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanamine
CID 78934597

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione?
The IUPAC name of 4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione (CID 66083936) is 4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione?
The canonical SMILES for 4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione is CC(N)c1ccc(N2CC(=O)NC(=O)C2)c(Cl)c1.
What is the InChIKey of 4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione?
The InChIKey is OUSASZBVFMZRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-7(14)8-2-3-10(9(13)4-8)16-5-11(17)15-12(18)6-16/h2-4,7H,5-6,14H2,1H3,(H,15,17,18).
What are the key properties of 4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione?
4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione has a molecular weight of 267.72 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione is sourced from PubChem (CID 66083936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).