1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline

C18H20ClNO2 — CID 3483670

IUPAC1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1c(OC)ccc2c1CCNC2c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO2/c1-3-22-18-15-10-11-20-17(12-4-6-13(19)7-5-12)14(15)8-9-16(18)21-2/h4-9,17,20H,3,10-11H2,1-2H3
InChIKeyVMACVQMWVKEXCB-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.98
Rot. Bonds4

About 1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline

1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 3483670) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID3483670
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1c(OC)ccc2c1CCNC2c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO2/c1-3-22-18-15-10-11-20-17(12-4-6-13(19)7-5-12)14(15)8-9-16(18)21-2/h4-9,17,20H,3,10-11H2,1-2H3
InChIKeyVMACVQMWVKEXCB-UHFFFAOYSA-N
XLogP3.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline (CID 3483670) is 1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline is CCOc1c(OC)ccc2c1CCNC2c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is VMACVQMWVKEXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-3-22-18-15-10-11-20-17(12-4-6-13(19)7-5-12)14(15)8-9-16(18)21-2/h4-9,17,20H,3,10-11H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 317.82 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 3483670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).