1-(3-methylbutan-2-yl)-2H-isoindole

C13H17N — CID 138726843

IUPAC1-(3-methylbutan-2-yl)-2H-isoindole
SMILESCC(C)C(C)c1[nH]cc2ccccc12
InChIInChI=1S/C13H17N/c1-9(2)10(3)13-12-7-5-4-6-11(12)8-14-13/h4-10,14H,1-3H3
InChIKeyGTCUHDZIIFTNHZ-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.93
Rot. Bonds2

About 1-(3-methylbutan-2-yl)-2H-isoindole

1-(3-methylbutan-2-yl)-2H-isoindole (PubChem CID 138726843) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)-2H-isoindole.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)-2H-isoindole
PubChem CID138726843
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1-(3-methylbutan-2-yl)-2H-isoindole
SMILESCC(C)C(C)c1[nH]cc2ccccc12
InChIInChI=1S/C13H17N/c1-9(2)10(3)13-12-7-5-4-6-11(12)8-14-13/h4-10,14H,1-3H3
InChIKeyGTCUHDZIIFTNHZ-UHFFFAOYSA-N
XLogP3.93
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

1-dodecan-2-yl-2H-isoindole
CID 173177351
1-decan-2-yl-2H-isoindole
CID 173176942
1-undecan-2-yl-2H-isoindole
CID 173176533
1-[bis(1H-indol-3-yl)methyl]-2H-isoindole
CID 155935017
1-[4-(2H-isoindol-1-yl)phenyl]-2H-isoindole
CID 57226525
1-[1-(2H-isoindol-1-yl)ethyl]-6,7-dimethylquinazoline-2,4-dione;hydrochloride
CID 23225531
ethane;4-methyl-2H-isoquinolin-3-one
CID 144872721
1-ethynyl-2H-isoindole
CID 173155930
CID 175029736
CID 175029736
1-hexyl-2H-isoindole
CID 91174886
1-(2-methyl-1-naphthalen-1-ylpropyl)naphthalene
CID 174755343
CID 174906138
CID 174906138

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)-2H-isoindole?
The IUPAC name of 1-(3-methylbutan-2-yl)-2H-isoindole (CID 138726843) is 1-(3-methylbutan-2-yl)-2H-isoindole.
What is the SMILES notation for 1-(3-methylbutan-2-yl)-2H-isoindole?
The canonical SMILES for 1-(3-methylbutan-2-yl)-2H-isoindole is CC(C)C(C)c1[nH]cc2ccccc12.
What is the InChIKey of 1-(3-methylbutan-2-yl)-2H-isoindole?
The InChIKey is GTCUHDZIIFTNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-9(2)10(3)13-12-7-5-4-6-11(12)8-14-13/h4-10,14H,1-3H3.
What are the key properties of 1-(3-methylbutan-2-yl)-2H-isoindole?
1-(3-methylbutan-2-yl)-2H-isoindole has a molecular weight of 187.29 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)-2H-isoindole is sourced from PubChem (CID 138726843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).