1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline

C14H20ClNO — CID 45481839

IUPAC1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCCCC1NCCc2cc(Cl)c(OC)cc21
InChIInChI=1S/C14H20ClNO/c1-3-4-5-13-11-9-14(17-2)12(15)8-10(11)6-7-16-13/h8-9,13,16H,3-7H2,1-2H3
InChIKeyXYKYEUZINFOQBW-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.73
Rot. Bonds4

About 1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline

1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 45481839) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID45481839
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCCCC1NCCc2cc(Cl)c(OC)cc21
InChIInChI=1S/C14H20ClNO/c1-3-4-5-13-11-9-14(17-2)12(15)8-10(11)6-7-16-13/h8-9,13,16H,3-7H2,1-2H3
InChIKeyXYKYEUZINFOQBW-UHFFFAOYSA-N
XLogP3.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline (CID 45481839) is 1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline is CCCCC1NCCc2cc(Cl)c(OC)cc21.
What is the InChIKey of 1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is XYKYEUZINFOQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-3-4-5-13-11-9-14(17-2)12(15)8-10(11)6-7-16-13/h8-9,13,16H,3-7H2,1-2H3.
What are the key properties of 1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline?
1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 253.77 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 45481839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).