1-ethyl-3,4-dihydroisoquinoline

C11H13N — CID 10909851

IUPAC1-ethyl-3,4-dihydroisoquinoline
SMILESCCC1=NCCc2ccccc21
InChIInChI=1S/C11H13N/c1-2-11-10-6-4-3-5-9(10)7-8-12-11/h3-6H,2,7-8H2,1H3
InChIKeyVCOBPTBHSCXEHW-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.44
Rot. Bonds1

About 1-ethyl-3,4-dihydroisoquinoline

1-ethyl-3,4-dihydroisoquinoline (PubChem CID 10909851) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-ethyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-ethyl-3,4-dihydroisoquinoline
PubChem CID10909851
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name1-ethyl-3,4-dihydroisoquinoline
SMILESCCC1=NCCc2ccccc21
InChIInChI=1S/C11H13N/c1-2-11-10-6-4-3-5-9(10)7-8-12-11/h3-6H,2,7-8H2,1H3
InChIKeyVCOBPTBHSCXEHW-UHFFFAOYSA-N
XLogP2.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,4-dihydroisoquinoline?
The IUPAC name of 1-ethyl-3,4-dihydroisoquinoline (CID 10909851) is 1-ethyl-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-ethyl-3,4-dihydroisoquinoline?
The canonical SMILES for 1-ethyl-3,4-dihydroisoquinoline is CCC1=NCCc2ccccc21.
What is the InChIKey of 1-ethyl-3,4-dihydroisoquinoline?
The InChIKey is VCOBPTBHSCXEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-2-11-10-6-4-3-5-9(10)7-8-12-11/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-ethyl-3,4-dihydroisoquinoline?
1-ethyl-3,4-dihydroisoquinoline has a molecular weight of 159.23 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 10909851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).