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

C18H27NO — CID 115075833

IUPAC4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole
SMILESCC1(C)CCC(C)(COc2cccc3c2CNC3)CC1
InChIInChI=1S/C18H27NO/c1-17(2)7-9-18(3,10-8-17)13-20-16-6-4-5-14-11-19-12-15(14)16/h4-6,19H,7-13H2,1-3H3
InChIKeyGXKXYMYXRIEHTG-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.28
Rot. Bonds3

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

4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole (PubChem CID 115075833) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole
PubChem CID115075833
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole
SMILESCC1(C)CCC(C)(COc2cccc3c2CNC3)CC1
InChIInChI=1S/C18H27NO/c1-17(2)7-9-18(3,10-8-17)13-20-16-6-4-5-14-11-19-12-15(14)16/h4-6,19H,7-13H2,1-3H3
InChIKeyGXKXYMYXRIEHTG-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole?
The IUPAC name of 4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole (CID 115075833) is 4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole is CC1(C)CCC(C)(COc2cccc3c2CNC3)CC1.
What is the InChIKey of 4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole?
The InChIKey is GXKXYMYXRIEHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-17(2)7-9-18(3,10-8-17)13-20-16-6-4-5-14-11-19-12-15(14)16/h4-6,19H,7-13H2,1-3H3.
What are the key properties of 4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole?
4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole has a molecular weight of 273.42 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 115075833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).