2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H20N2O2 — CID 62662883

IUPAC2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)NCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H20N2O2/c1-9(2)14-7-8-15-12(16)10-5-3-4-6-11(10)13(15)17/h3-4,9-11,14H,5-8H2,1-2H3
InChIKeyFJAMNWNUBYGRTQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.94
Rot. Bonds4

About 2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 62662883) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID62662883
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)NCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H20N2O2/c1-9(2)14-7-8-15-12(16)10-5-3-4-6-11(10)13(15)17/h3-4,9-11,14H,5-8H2,1-2H3
InChIKeyFJAMNWNUBYGRTQ-UHFFFAOYSA-N
XLogP0.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
(3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 96667747
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide
CID 133249974
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7952014
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350792
2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 62269860
2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104743765
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
(3aR,7aS)-2-(5-methoxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98350564
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 8779212
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 62662883) is 2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)NCCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FJAMNWNUBYGRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)14-7-8-15-12(16)10-5-3-4-6-11(10)13(15)17/h3-4,9-11,14H,5-8H2,1-2H3.
What are the key properties of 2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 236.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 62662883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).