3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole

C11H17N — CID 20604071

IUPAC3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole
SMILESCC(C)C1=NCC2=C1CCCC2
InChIInChI=1S/C11H17N/c1-8(2)11-10-6-4-3-5-9(10)7-12-11/h8H,3-7H2,1-2H3
InChIKeyHIVABMZPEOJMQH-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.97
Rot. Bonds1

About 3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole

3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole (PubChem CID 20604071) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole.

Molecular Properties

Compound Name3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole
PubChem CID20604071
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole
SMILESCC(C)C1=NCC2=C1CCCC2
InChIInChI=1S/C11H17N/c1-8(2)11-10-6-4-3-5-9(10)7-12-11/h8H,3-7H2,1-2H3
InChIKeyHIVABMZPEOJMQH-UHFFFAOYSA-N
XLogP2.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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4,5,6-Tri(propan-2-yl)-2,3-dihydropyridine
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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole?
The IUPAC name of 3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole (CID 20604071) is 3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole.
What is the SMILES notation for 3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole?
The canonical SMILES for 3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole is CC(C)C1=NCC2=C1CCCC2.
What is the InChIKey of 3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole?
The InChIKey is HIVABMZPEOJMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-8(2)11-10-6-4-3-5-9(10)7-12-11/h8H,3-7H2,1-2H3.
What are the key properties of 3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole?
3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole has a molecular weight of 163.26 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole is sourced from PubChem (CID 20604071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).