5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole

C12H19N — CID 58394762

IUPAC5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
SMILESCC(C)(C)C1CCC2=C(C=NC2)C1
InChIInChI=1S/C12H19N/c1-12(2,3)11-5-4-9-7-13-8-10(9)6-11/h8,11H,4-7H2,1-3H3
InChIKeyDWPOPMCSEOMHFP-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.21
Rot. Bonds

About 5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole

5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole (PubChem CID 58394762) 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-1H-isoindole.

Molecular Properties

Compound Name5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
PubChem CID58394762
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
SMILESCC(C)(C)C1CCC2=C(C=NC2)C1
InChIInChI=1S/C12H19N/c1-12(2,3)11-5-4-9-7-13-8-10(9)6-11/h8,11H,4-7H2,1-3H3
InChIKeyDWPOPMCSEOMHFP-UHFFFAOYSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole
CID 58394682
7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
CID 67124117
3-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
CID 89639578
5-Tert-butyl-1,4,5,6-tetrahydrocyclopenta[c]pyrrole
CID 129061175
(5S,7R)-3,5,7-trimethyl-4,5,6,7-tetrahydro-3H-cyclopenta[c]pyridine
CID 130337306
N-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)methanimine
CID 143324014
5-Methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole
CID 163918404
3,3,5,9-Tetramethyl-7-azabicyclo[4.3.1]deca-1(9),7-diene
CID 166676120
5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole
CID 158199397
5-methyl-4,5,6,7-tetrahydro-1H-isoindole
CID 159211631
5-Tert-butyl-5-propan-2-yl-1,4,6,7-tetrahydroisoindole
CID 160981483
4,4,6,6-Tetramethyl-1,5-dihydrocyclopenta[c]pyrrole
CID 164981744

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole?
The IUPAC name of 5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole (CID 58394762) is 5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole.
What is the SMILES notation for 5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole?
The canonical SMILES for 5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole is CC(C)(C)C1CCC2=C(C=NC2)C1.
What is the InChIKey of 5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole?
The InChIKey is DWPOPMCSEOMHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-12(2,3)11-5-4-9-7-13-8-10(9)6-11/h8,11H,4-7H2,1-3H3.
What are the key properties of 5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole?
5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole has a molecular weight of 177.29 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole is sourced from PubChem (CID 58394762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).