4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole

C15H21NO2 — CID 115075865

IUPAC4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole
SMILESCC1(COc2cccc3c2CNC3)CCOCC1
InChIInChI=1S/C15H21NO2/c1-15(5-7-17-8-6-15)11-18-14-4-2-3-12-9-16-10-13(12)14/h2-4,16H,5-11H2,1H3
InChIKeyKWDMYAADYUFCEL-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.49
Rot. Bonds3

About 4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole

4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole (PubChem CID 115075865) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole
PubChem CID115075865
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole
SMILESCC1(COc2cccc3c2CNC3)CCOCC1
InChIInChI=1S/C15H21NO2/c1-15(5-7-17-8-6-15)11-18-14-4-2-3-12-9-16-10-13(12)14/h2-4,16H,5-11H2,1H3
InChIKeyKWDMYAADYUFCEL-UHFFFAOYSA-N
XLogP2.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole?
The IUPAC name of 4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole (CID 115075865) is 4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole is CC1(COc2cccc3c2CNC3)CCOCC1.
What is the InChIKey of 4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole?
The InChIKey is KWDMYAADYUFCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(5-7-17-8-6-15)11-18-14-4-2-3-12-9-16-10-13(12)14/h2-4,16H,5-11H2,1H3.
What are the key properties of 4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole?
4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole has a molecular weight of 247.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 115075865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).