4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline

C12H17N — CID 115063778

IUPAC4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCC1CNCc2c(C)cccc21
InChIInChI=1S/C12H17N/c1-3-10-7-13-8-12-9(2)5-4-6-11(10)12/h4-6,10,13H,3,7-8H2,1-2H3
InChIKeyKPCQMJFWHQFVSU-UHFFFAOYSA-N
MW175.28 g/mol
LogP2.59
Rot. Bonds1

About 4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline

4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 115063778) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID115063778
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCC1CNCc2c(C)cccc21
InChIInChI=1S/C12H17N/c1-3-10-7-13-8-12-9(2)5-4-6-11(10)12/h4-6,10,13H,3,7-8H2,1-2H3
InChIKeyKPCQMJFWHQFVSU-UHFFFAOYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline (CID 115063778) is 4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline is CCC1CNCc2c(C)cccc21.
What is the InChIKey of 4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is KPCQMJFWHQFVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-3-10-7-13-8-12-9(2)5-4-6-11(10)12/h4-6,10,13H,3,7-8H2,1-2H3.
What are the key properties of 4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline?
4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 175.28 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 115063778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).