2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one

C16H23NO2 — CID 104550344

IUPAC2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(C)CC(C)(O)CN1CCc2ccccc2C1=O
InChIInChI=1S/C16H23NO2/c1-12(2)10-16(3,19)11-17-9-8-13-6-4-5-7-14(13)15(17)18/h4-7,12,19H,8-11H2,1-3H3
InChIKeyWHIRMTBYYCMINR-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.48
Rot. Bonds4

About 2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one

2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 104550344) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
PubChem CID104550344
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(C)CC(C)(O)CN1CCc2ccccc2C1=O
InChIInChI=1S/C16H23NO2/c1-12(2)10-16(3,19)11-17-9-8-13-6-4-5-7-14(13)15(17)18/h4-7,12,19H,8-11H2,1-3H3
InChIKeyWHIRMTBYYCMINR-UHFFFAOYSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one (CID 104550344) is 2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one is CC(C)CC(C)(O)CN1CCc2ccccc2C1=O.
What is the InChIKey of 2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is WHIRMTBYYCMINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)10-16(3,19)11-17-9-8-13-6-4-5-7-14(13)15(17)18/h4-7,12,19H,8-11H2,1-3H3.
What are the key properties of 2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one?
2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 261.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104550344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).