3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline

C10H17N — CID 23558737

IUPAC3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline
SMILESCC1=NCC2CCCCC2C1
InChIInChI=1S/C10H17N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h9-10H,2-7H2,1H3
InChIKeyVBKBNHWSXSBSSE-UHFFFAOYSA-N
MW151.25 g/mol
LogP2.66
Rot. Bonds

About 3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline

3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 23558737) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline
PubChem CID23558737
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline
SMILESCC1=NCC2CCCCC2C1
InChIInChI=1S/C10H17N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h9-10H,2-7H2,1H3
InChIKeyVBKBNHWSXSBSSE-UHFFFAOYSA-N
XLogP2.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of 3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline (CID 23558737) is 3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for 3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for 3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline is CC1=NCC2CCCCC2C1.
What is the InChIKey of 3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is VBKBNHWSXSBSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h9-10H,2-7H2,1H3.
What are the key properties of 3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline?
3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 151.25 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 23558737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).