1,2,3,4,4a,5-hexahydroisoquinoline

C9H13N — CID 54394851

IUPAC1,2,3,4,4a,5-hexahydroisoquinoline
SMILESC1=CCC2CCNCC2=C1
InChIInChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,4,8,10H,3,5-7H2
InChIKeyVJFARDWQCMLCGT-UHFFFAOYSA-N
MW135.21 g/mol
LogP1.48
Rot. Bonds

About 1,2,3,4,4a,5-hexahydroisoquinoline

1,2,3,4,4a,5-hexahydroisoquinoline (PubChem CID 54394851) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydroisoquinoline.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydroisoquinoline
PubChem CID54394851
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name1,2,3,4,4a,5-hexahydroisoquinoline
SMILESC1=CCC2CCNCC2=C1
InChIInChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,4,8,10H,3,5-7H2
InChIKeyVJFARDWQCMLCGT-UHFFFAOYSA-N
XLogP1.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydroisoquinoline?
The IUPAC name of 1,2,3,4,4a,5-hexahydroisoquinoline (CID 54394851) is 1,2,3,4,4a,5-hexahydroisoquinoline.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydroisoquinoline?
The canonical SMILES for 1,2,3,4,4a,5-hexahydroisoquinoline is C1=CCC2CCNCC2=C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydroisoquinoline?
The InChIKey is VJFARDWQCMLCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,4,8,10H,3,5-7H2.
What are the key properties of 1,2,3,4,4a,5-hexahydroisoquinoline?
1,2,3,4,4a,5-hexahydroisoquinoline has a molecular weight of 135.21 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydroisoquinoline is sourced from PubChem (CID 54394851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).