1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline

C11H17N — CID 57244014

IUPAC1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline
SMILESCCC1NCCC2C=CC=CC21
InChIInChI=1S/C11H17N/c1-2-11-10-6-4-3-5-9(10)7-8-12-11/h3-6,9-12H,2,7-8H2,1H3
InChIKeyZESFPDJIJQBJIS-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.12
Rot. Bonds1

About 1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline

1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline (PubChem CID 57244014) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline.

Molecular Properties

Compound Name1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline
PubChem CID57244014
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline
SMILESCCC1NCCC2C=CC=CC21
InChIInChI=1S/C11H17N/c1-2-11-10-6-4-3-5-9(10)7-8-12-11/h3-6,9-12H,2,7-8H2,1H3
InChIKeyZESFPDJIJQBJIS-UHFFFAOYSA-N
XLogP2.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-ethyl-1,2,3,4,4a,8a-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-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline?
The IUPAC name of 1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline (CID 57244014) is 1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline.
What is the SMILES notation for 1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline?
The canonical SMILES for 1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline is CCC1NCCC2C=CC=CC21.
What is the InChIKey of 1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline?
The InChIKey is ZESFPDJIJQBJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-2-11-10-6-4-3-5-9(10)7-8-12-11/h3-6,9-12H,2,7-8H2,1H3.
What are the key properties of 1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline?
1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline has a molecular weight of 163.26 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,2,3,4,4a,8a-hexahydroisoquinoline is sourced from PubChem (CID 57244014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).