2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole

C10H17N — CID 134858474

IUPAC2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCCN1CC2CC=CCC2C1
InChIInChI=1S/C10H17N/c1-2-11-7-9-5-3-4-6-10(9)8-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyBTFSNJSZEDHLBN-UHFFFAOYSA-N
MW151.25 g/mol
LogP1.90
Rot. Bonds1

About 2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole

2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 134858474) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID134858474
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCCN1CC2CC=CCC2C1
InChIInChI=1S/C10H17N/c1-2-11-7-9-5-3-4-6-10(9)8-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyBTFSNJSZEDHLBN-UHFFFAOYSA-N
XLogP1.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of 2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole (CID 134858474) is 2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for 2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for 2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole is CCN1CC2CC=CCC2C1.
What is the InChIKey of 2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is BTFSNJSZEDHLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-2-11-7-9-5-3-4-6-10(9)8-11/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole?
2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 151.25 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 134858474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).