2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C11H16N2O2 — CID 62269860

IUPAC2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNCCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C11H16N2O2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,8-9H,3-7,12H2
InChIKeyPULSRICWRFWXGE-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.29
Rot. Bonds3

About 2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 62269860) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID62269860
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNCCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C11H16N2O2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,8-9H,3-7,12H2
InChIKeyPULSRICWRFWXGE-UHFFFAOYSA-N
XLogP0.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.29
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 62269860) is 2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is NCCCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PULSRICWRFWXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,8-9H,3-7,12H2.
What are the key properties of 2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 208.26 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 62269860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).