1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one

C17H25NO — CID 22969979

IUPAC1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1c2ccccc2CN1C(C)(C)C
InChIInChI=1S/C17H25NO/c1-16(2,3)15(19)14-13-10-8-7-9-12(13)11-18(14)17(4,5)6/h7-10,14H,11H2,1-6H3
InChIKeyQWBHJNBVZGHZCT-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.96
Rot. Bonds1

About 1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one

1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 22969979) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one
PubChem CID22969979
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1c2ccccc2CN1C(C)(C)C
InChIInChI=1S/C17H25NO/c1-16(2,3)15(19)14-13-10-8-7-9-12(13)11-18(14)17(4,5)6/h7-10,14H,11H2,1-6H3
InChIKeyQWBHJNBVZGHZCT-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one (CID 22969979) is 1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1c2ccccc2CN1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is QWBHJNBVZGHZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-16(2,3)15(19)14-13-10-8-7-9-12(13)11-18(14)17(4,5)6/h7-10,14H,11H2,1-6H3.
What are the key properties of 1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one?
1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 259.39 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 22969979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).