2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H20N2O2 — CID 19939017

IUPAC2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNCCCCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H20N2O2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,10-11H,1,4-9,14H2
InChIKeyINDXUMZAQSWTIT-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.07
Rot. Bonds5

About 2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 19939017) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID19939017
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNCCCCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H20N2O2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,10-11H,1,4-9,14H2
InChIKeyINDXUMZAQSWTIT-UHFFFAOYSA-N
XLogP1.07
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 19939017) is 2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is NCCCCCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is INDXUMZAQSWTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,10-11H,1,4-9,14H2.
What are the key properties of 2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 236.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminopentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 19939017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).