6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline

C12H19NO — CID 89109781

IUPAC6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline
SMILESCCC1=CC2CCNCC2C=C1OC
InChIInChI=1S/C12H19NO/c1-3-9-6-10-4-5-13-8-11(10)7-12(9)14-2/h6-7,10-11,13H,3-5,8H2,1-2H3
InChIKeyYADBCNSDKXJBFF-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.09
Rot. Bonds2

About 6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline

6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline (PubChem CID 89109781) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline.

Molecular Properties

Compound Name6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline
PubChem CID89109781
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline
SMILESCCC1=CC2CCNCC2C=C1OC
InChIInChI=1S/C12H19NO/c1-3-9-6-10-4-5-13-8-11(10)7-12(9)14-2/h6-7,10-11,13H,3-5,8H2,1-2H3
InChIKeyYADBCNSDKXJBFF-UHFFFAOYSA-N
XLogP2.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline?
The IUPAC name of 6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline (CID 89109781) is 6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline.
What is the SMILES notation for 6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline?
The canonical SMILES for 6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline is CCC1=CC2CCNCC2C=C1OC.
What is the InChIKey of 6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline?
The InChIKey is YADBCNSDKXJBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-9-6-10-4-5-13-8-11(10)7-12(9)14-2/h6-7,10-11,13H,3-5,8H2,1-2H3.
What are the key properties of 6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline?
6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline has a molecular weight of 193.29 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline is sourced from PubChem (CID 89109781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).