5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione

C20H22N2O2 — CID 1235479

IUPAC5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C20H22N2O2/c1-11(2)14-6-5-7-15(12(3)4)18(14)22-19(23)16-9-8-13(21)10-17(16)20(22)24/h5-12H,21H2,1-4H3
InChIKeyNRPIRIUWEKTNGQ-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.32
Rot. Bonds3

About 5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione

5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 1235479) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
PubChem CID1235479
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C20H22N2O2/c1-11(2)14-6-5-7-15(12(3)4)18(14)22-19(23)16-9-8-13(21)10-17(16)20(22)24/h5-12H,21H2,1-4H3
InChIKeyNRPIRIUWEKTNGQ-UHFFFAOYSA-N
XLogP4.32
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione (CID 1235479) is 5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(N)cc2C1=O.
What is the InChIKey of 5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is NRPIRIUWEKTNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-11(2)14-6-5-7-15(12(3)4)18(14)22-19(23)16-9-8-13(21)10-17(16)20(22)24/h5-12H,21H2,1-4H3.
What are the key properties of 5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 322.41 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 1235479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).