1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol

C13H18ClNO — CID 45481841

IUPAC1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol
SMILESCCCCC1NCCc2cc(Cl)c(O)cc21
InChIInChI=1S/C13H18ClNO/c1-2-3-4-12-10-8-13(16)11(14)7-9(10)5-6-15-12/h7-8,12,15-16H,2-6H2,1H3
InChIKeyACJUSWFGYPTYCW-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.42
Rot. Bonds3

About 1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol

1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol (PubChem CID 45481841) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol.

Molecular Properties

Compound Name1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol
PubChem CID45481841
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol
SMILESCCCCC1NCCc2cc(Cl)c(O)cc21
InChIInChI=1S/C13H18ClNO/c1-2-3-4-12-10-8-13(16)11(14)7-9(10)5-6-15-12/h7-8,12,15-16H,2-6H2,1H3
InChIKeyACJUSWFGYPTYCW-UHFFFAOYSA-N
XLogP3.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol?
The IUPAC name of 1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol (CID 45481841) is 1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol.
What is the SMILES notation for 1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol?
The canonical SMILES for 1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol is CCCCC1NCCc2cc(Cl)c(O)cc21.
What is the InChIKey of 1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol?
The InChIKey is ACJUSWFGYPTYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-2-3-4-12-10-8-13(16)11(14)7-9(10)5-6-15-12/h7-8,12,15-16H,2-6H2,1H3.
What are the key properties of 1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol?
1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol has a molecular weight of 239.75 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-chloro-1,2,3,4-tetrahydroisoquinolin-7-ol is sourced from PubChem (CID 45481841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).