5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline

C11H14ClN — CID 62374078

IUPAC5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCC1NCCc2c(Cl)cccc21
InChIInChI=1S/C11H14ClN/c1-2-11-9-4-3-5-10(12)8(9)6-7-13-11/h3-5,11,13H,2,6-7H2,1H3
InChIKeyXUZMFVWYIWDMTQ-UHFFFAOYSA-N
MW195.69 g/mol
LogP2.94
Rot. Bonds1

About 5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline

5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 62374078) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is 5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID62374078
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC Name5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCC1NCCc2c(Cl)cccc21
InChIInChI=1S/C11H14ClN/c1-2-11-9-4-3-5-10(12)8(9)6-7-13-11/h3-5,11,13H,2,6-7H2,1H3
InChIKeyXUZMFVWYIWDMTQ-UHFFFAOYSA-N
XLogP2.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline (CID 62374078) is 5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline is CCC1NCCc2c(Cl)cccc21.
What is the InChIKey of 5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is XUZMFVWYIWDMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN/c1-2-11-9-4-3-5-10(12)8(9)6-7-13-11/h3-5,11,13H,2,6-7H2,1H3.
What are the key properties of 5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline?
5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 195.69 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 62374078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).