1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline

C10H15N — CID 163489437

IUPAC1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline
SMILESCC1NC=CC2CCC=CC21
InChIInChI=1S/C10H15N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h3,5-11H,2,4H2,1H3
InChIKeyCLIFLGRQFHWQCJ-UHFFFAOYSA-N
MW149.24 g/mol
LogP2.07
Rot. Bonds

About 1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline

1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline (PubChem CID 163489437) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline.

Molecular Properties

Compound Name1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline
PubChem CID163489437
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline
SMILESCC1NC=CC2CCC=CC21
InChIInChI=1S/C10H15N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h3,5-11H,2,4H2,1H3
InChIKeyCLIFLGRQFHWQCJ-UHFFFAOYSA-N
XLogP2.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 52.07
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 1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline?
The IUPAC name of 1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline (CID 163489437) is 1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline.
What is the SMILES notation for 1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline?
The canonical SMILES for 1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline is CC1NC=CC2CCC=CC21.
What is the InChIKey of 1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline?
The InChIKey is CLIFLGRQFHWQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h3,5-11H,2,4H2,1H3.
What are the key properties of 1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline?
1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline has a molecular weight of 149.24 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,4a,5,6,8a-hexahydroisoquinoline is sourced from PubChem (CID 163489437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).