3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline

C10H17N — CID 20673459

IUPAC3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline
SMILESCC1CC2CCC=CC2CN1
InChIInChI=1S/C10H17N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h3,5,8-11H,2,4,6-7H2,1H3
InChIKeyGTAHKKUCQWWWFL-UHFFFAOYSA-N
MW151.25 g/mol
LogP1.95
Rot. Bonds

About 3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline

3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline (PubChem CID 20673459) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline.

Molecular Properties

Compound Name3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline
PubChem CID20673459
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline
SMILESCC1CC2CCC=CC2CN1
InChIInChI=1S/C10H17N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h3,5,8-11H,2,4,6-7H2,1H3
InChIKeyGTAHKKUCQWWWFL-UHFFFAOYSA-N
XLogP1.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline?
The IUPAC name of 3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline (CID 20673459) is 3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline.
What is the SMILES notation for 3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline?
The canonical SMILES for 3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline is CC1CC2CCC=CC2CN1.
What is the InChIKey of 3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline?
The InChIKey is GTAHKKUCQWWWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h3,5,8-11H,2,4,6-7H2,1H3.
What are the key properties of 3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline?
3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline has a molecular weight of 151.25 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,3,4,4a,5,6,8a-octahydroisoquinoline is sourced from PubChem (CID 20673459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).