ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C12H25NO — CID 142312716

IUPACethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC.COC1CCC2CN(C)CC2C1
InChIInChI=1S/C10H19NO.C2H6/c1-11-6-8-3-4-10(12-2)5-9(8)7-11;1-2/h8-10H,3-7H2,1-2H3;1-2H3
InChIKeyKUJFEGUGOTUNCR-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.39
Rot. Bonds1

About ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 142312716) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Nameethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID142312716
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Nameethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC.COC1CCC2CN(C)CC2C1
InChIInChI=1S/C10H19NO.C2H6/c1-11-6-8-3-4-10(12-2)5-9(8)7-11;1-2/h8-10H,3-7H2,1-2H3;1-2H3
InChIKeyKUJFEGUGOTUNCR-UHFFFAOYSA-N
XLogP2.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57672091
5-Methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 57672094
4-Methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57672102
(3aS,7aR)-4-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57979727
(3aR,7aS)-5-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 57979733
(3aS,7aR)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57979735
N-(methoxymethyl)-1-(4-methoxy-2-methylcyclohexyl)-N-methylmethanamine
CID 90953868
Ethane;2-phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 91116481
5-Methoxyoctahydro-1H-isoindole
CID 115012102
(3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 134400034
(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400255
(3aS,5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400259

Frequently Asked Questions

What is the IUPAC name of ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 142312716) is ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is CC.COC1CCC2CN(C)CC2C1.
What is the InChIKey of ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is KUJFEGUGOTUNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.C2H6/c1-11-6-8-3-4-10(12-2)5-9(8)7-11;1-2/h8-10H,3-7H2,1-2H3;1-2H3.
What are the key properties of ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 199.34 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 142312716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).