1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline

C13H21NO2 — CID 123517118

IUPAC1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline
SMILESCCOCC1NCCC2CC(OC)=CC=C21
InChIInChI=1S/C13H21NO2/c1-3-16-9-13-12-5-4-11(15-2)8-10(12)6-7-14-13/h4-5,10,13-14H,3,6-9H2,1-2H3
InChIKeyCESQCOQMTRPEIO-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.86
Rot. Bonds4

About 1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline

1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline (PubChem CID 123517118) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline.

Molecular Properties

Compound Name1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline
PubChem CID123517118
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline
SMILESCCOCC1NCCC2CC(OC)=CC=C21
InChIInChI=1S/C13H21NO2/c1-3-16-9-13-12-5-4-11(15-2)8-10(12)6-7-14-13/h4-5,10,13-14H,3,6-9H2,1-2H3
InChIKeyCESQCOQMTRPEIO-UHFFFAOYSA-N
XLogP1.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline?
The IUPAC name of 1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline (CID 123517118) is 1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline.
What is the SMILES notation for 1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline?
The canonical SMILES for 1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline is CCOCC1NCCC2CC(OC)=CC=C21.
What is the InChIKey of 1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline?
The InChIKey is CESQCOQMTRPEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-16-9-13-12-5-4-11(15-2)8-10(12)6-7-14-13/h4-5,10,13-14H,3,6-9H2,1-2H3.
What are the key properties of 1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline?
1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline has a molecular weight of 223.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline is sourced from PubChem (CID 123517118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).