1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

C17H18BrNO2 — CID 606093

IUPAC1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc(Br)cc1)NCC2
InChIInChI=1S/C17H18BrNO2/c1-20-15-9-12-7-8-19-17(14(12)10-16(15)21-2)11-3-5-13(18)6-4-11/h3-6,9-10,17,19H,7-8H2,1-2H3
InChIKeyAFGIYTBFSNPSMM-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.70
Rot. Bonds3

About 1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 606093) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID606093
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc(Br)cc1)NCC2
InChIInChI=1S/C17H18BrNO2/c1-20-15-9-12-7-8-19-17(14(12)10-16(15)21-2)11-3-5-13(18)6-4-11/h3-6,9-10,17,19H,7-8H2,1-2H3
InChIKeyAFGIYTBFSNPSMM-UHFFFAOYSA-N
XLogP3.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CID 606093) is 1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)C(c1ccc(Br)cc1)NCC2.
What is the InChIKey of 1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is AFGIYTBFSNPSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-20-15-9-12-7-8-19-17(14(12)10-16(15)21-2)11-3-5-13(18)6-4-11/h3-6,9-10,17,19H,7-8H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 348.24 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 606093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).