4-[(2-aminophenyl)methyl]piperazine-2,6-dione

C11H13N3O2 — CID 66085238

IUPAC4-[(2-aminophenyl)methyl]piperazine-2,6-dione
SMILESNc1ccccc1CN1CC(=O)NC(=O)C1
InChIInChI=1S/C11H13N3O2/c12-9-4-2-1-3-8(9)5-14-6-10(15)13-11(16)7-14/h1-4H,5-7,12H2,(H,13,15,16)
InChIKeyYOVSHFVVCJWBRU-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.27
Rot. Bonds2

About 4-[(2-aminophenyl)methyl]piperazine-2,6-dione

4-[(2-aminophenyl)methyl]piperazine-2,6-dione (PubChem CID 66085238) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[(2-aminophenyl)methyl]piperazine-2,6-dione
PubChem CID66085238
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name4-[(2-aminophenyl)methyl]piperazine-2,6-dione
SMILESNc1ccccc1CN1CC(=O)NC(=O)C1
InChIInChI=1S/C11H13N3O2/c12-9-4-2-1-3-8(9)5-14-6-10(15)13-11(16)7-14/h1-4H,5-7,12H2,(H,13,15,16)
InChIKeyYOVSHFVVCJWBRU-UHFFFAOYSA-N
XLogP-0.27
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)methyl]piperazine-2,6-dione?
The IUPAC name of 4-[(2-aminophenyl)methyl]piperazine-2,6-dione (CID 66085238) is 4-[(2-aminophenyl)methyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[(2-aminophenyl)methyl]piperazine-2,6-dione?
The canonical SMILES for 4-[(2-aminophenyl)methyl]piperazine-2,6-dione is Nc1ccccc1CN1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[(2-aminophenyl)methyl]piperazine-2,6-dione?
The InChIKey is YOVSHFVVCJWBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c12-9-4-2-1-3-8(9)5-14-6-10(15)13-11(16)7-14/h1-4H,5-7,12H2,(H,13,15,16).
What are the key properties of 4-[(2-aminophenyl)methyl]piperazine-2,6-dione?
4-[(2-aminophenyl)methyl]piperazine-2,6-dione has a molecular weight of 219.24 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 66085238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).