2-tert-butyl-4,5,6,7-tetrahydroisoindole

C12H19N — CID 23727312

IUPAC2-tert-butyl-4,5,6,7-tetrahydroisoindole
SMILESCC(C)(C)n1cc2c(c1)CCCC2
InChIInChI=1S/C12H19N/c1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h8-9H,4-7H2,1-3H3
InChIKeyMHROSEBAYDUXCI-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.12
Rot. Bonds

About 2-tert-butyl-4,5,6,7-tetrahydroisoindole

2-tert-butyl-4,5,6,7-tetrahydroisoindole (PubChem CID 23727312) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-tert-butyl-4,5,6,7-tetrahydroisoindole.

Molecular Properties

Compound Name2-tert-butyl-4,5,6,7-tetrahydroisoindole
PubChem CID23727312
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name2-tert-butyl-4,5,6,7-tetrahydroisoindole
SMILESCC(C)(C)n1cc2c(c1)CCCC2
InChIInChI=1S/C12H19N/c1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h8-9H,4-7H2,1-3H3
InChIKeyMHROSEBAYDUXCI-UHFFFAOYSA-N
XLogP3.12
TPSA4.93 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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5,6,7-tetrahydroisoindole?
The IUPAC name of 2-tert-butyl-4,5,6,7-tetrahydroisoindole (CID 23727312) is 2-tert-butyl-4,5,6,7-tetrahydroisoindole.
What is the SMILES notation for 2-tert-butyl-4,5,6,7-tetrahydroisoindole?
The canonical SMILES for 2-tert-butyl-4,5,6,7-tetrahydroisoindole is CC(C)(C)n1cc2c(c1)CCCC2.
What is the InChIKey of 2-tert-butyl-4,5,6,7-tetrahydroisoindole?
The InChIKey is MHROSEBAYDUXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-tert-butyl-4,5,6,7-tetrahydroisoindole?
2-tert-butyl-4,5,6,7-tetrahydroisoindole has a molecular weight of 177.29 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5,6,7-tetrahydroisoindole is sourced from PubChem (CID 23727312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).