7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione

C14H20N2O2 — CID 23135960

IUPAC7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione
SMILESCC(C)(C)NCCC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C14H20N2O2/c1-13(2,3)15-9-8-14-7-5-4-6-10(14)11(17)16-12(14)18/h4-7,10,15H,8-9H2,1-3H3,(H,16,17,18)
InChIKeySOZUDISTTVFGLV-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.15
Rot. Bonds3

About 7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione

7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione (PubChem CID 23135960) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione
PubChem CID23135960
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione
SMILESCC(C)(C)NCCC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C14H20N2O2/c1-13(2,3)15-9-8-14-7-5-4-6-10(14)11(17)16-12(14)18/h4-7,10,15H,8-9H2,1-3H3,(H,16,17,18)
InChIKeySOZUDISTTVFGLV-UHFFFAOYSA-N
XLogP1.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7a-[2-(tert-butylamino)ethyl]-3aH-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 7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione (CID 23135960) is 7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione is CC(C)(C)NCCC12C=CC=CC1C(=O)NC2=O.
What is the InChIKey of 7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione?
The InChIKey is SOZUDISTTVFGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-13(2,3)15-9-8-14-7-5-4-6-10(14)11(17)16-12(14)18/h4-7,10,15H,8-9H2,1-3H3,(H,16,17,18).
What are the key properties of 7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione?
7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione has a molecular weight of 248.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-[2-(tert-butylamino)ethyl]-3aH-isoindole-1,3-dione is sourced from PubChem (CID 23135960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).