5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole

C12H19N — CID 15716678

IUPAC5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole
SMILESCC(C)(C)C1CCc2c[nH]cc2C1
InChIInChI=1S/C12H19N/c1-12(2,3)11-5-4-9-7-13-8-10(9)6-11/h7-8,11,13H,4-6H2,1-3H3
InChIKeyGJDMYPRLLJOLGK-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.17
Rot. Bonds

About 5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole

5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole (PubChem CID 15716678) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole.

Molecular Properties

Compound Name5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole
PubChem CID15716678
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole
SMILESCC(C)(C)C1CCc2c[nH]cc2C1
InChIInChI=1S/C12H19N/c1-12(2,3)11-5-4-9-7-13-8-10(9)6-11/h7-8,11,13H,4-6H2,1-3H3
InChIKeyGJDMYPRLLJOLGK-UHFFFAOYSA-N
XLogP3.17
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole?
The IUPAC name of 5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole (CID 15716678) is 5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole.
What is the SMILES notation for 5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole?
The canonical SMILES for 5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole is CC(C)(C)C1CCc2c[nH]cc2C1.
What is the InChIKey of 5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole?
The InChIKey is GJDMYPRLLJOLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-12(2,3)11-5-4-9-7-13-8-10(9)6-11/h7-8,11,13H,4-6H2,1-3H3.
What are the key properties of 5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole?
5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole has a molecular weight of 177.29 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4,5,6,7-tetrahydro-2H-isoindole is sourced from PubChem (CID 15716678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).