1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

C10H19N — CID 56628143

IUPAC1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESCC1CCCC2C(C)NCC12
InChIInChI=1S/C10H19N/c1-7-4-3-5-9-8(2)11-6-10(7)9/h7-11H,3-6H2,1-2H3
InChIKeyYFRYPRIWRBCYJS-UHFFFAOYSA-N
MW153.27 g/mol
LogP2.03
Rot. Bonds

About 1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (PubChem CID 56628143) has the molecular formula C10H19N and a molecular weight of 153.27 g/mol. Its IUPAC name is 1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.

Molecular Properties

Compound Name1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
PubChem CID56628143
Molecular FormulaC10H19N
Molecular Weight153.27 g/mol
Exact Mass153.15
IUPAC Name1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESCC1CCCC2C(C)NCC12
InChIInChI=1S/C10H19N/c1-7-4-3-5-9-8(2)11-6-10(7)9/h7-11H,3-6H2,1-2H3
InChIKeyYFRYPRIWRBCYJS-UHFFFAOYSA-N
XLogP2.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The IUPAC name of 1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (CID 56628143) is 1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.
What is the SMILES notation for 1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The canonical SMILES for 1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is CC1CCCC2C(C)NCC12.
What is the InChIKey of 1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The InChIKey is YFRYPRIWRBCYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N/c1-7-4-3-5-9-8(2)11-6-10(7)9/h7-11H,3-6H2,1-2H3.
What are the key properties of 1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole has a molecular weight of 153.27 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is sourced from PubChem (CID 56628143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).