3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol

C16H25NO — CID 139217748

IUPAC3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol
SMILESCCC(C)C1c2ccccc2C(O)N1C(C)(C)C
InChIInChI=1S/C16H25NO/c1-6-11(2)14-12-9-7-8-10-13(12)15(18)17(14)16(3,4)5/h7-11,14-15,18H,6H2,1-5H3
InChIKeyFTHOIFCDDCEJQM-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.88
Rot. Bonds2

About 3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol

3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol (PubChem CID 139217748) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol.

Molecular Properties

Compound Name3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol
PubChem CID139217748
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol
SMILESCCC(C)C1c2ccccc2C(O)N1C(C)(C)C
InChIInChI=1S/C16H25NO/c1-6-11(2)14-12-9-7-8-10-13(12)15(18)17(14)16(3,4)5/h7-11,14-15,18H,6H2,1-5H3
InChIKeyFTHOIFCDDCEJQM-UHFFFAOYSA-N
XLogP3.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol?
The IUPAC name of 3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol (CID 139217748) is 3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol.
What is the SMILES notation for 3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol?
The canonical SMILES for 3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol is CCC(C)C1c2ccccc2C(O)N1C(C)(C)C.
What is the InChIKey of 3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol?
The InChIKey is FTHOIFCDDCEJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-6-11(2)14-12-9-7-8-10-13(12)15(18)17(14)16(3,4)5/h7-11,14-15,18H,6H2,1-5H3.
What are the key properties of 3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol?
3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol has a molecular weight of 247.38 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-tert-butyl-1,3-dihydroisoindol-1-ol is sourced from PubChem (CID 139217748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).