1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline

C17H16BrNO2 — CID 13419015

IUPAC1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1cccc(Br)c1)=NCC2
InChIInChI=1S/C17H16BrNO2/c1-20-15-9-11-6-7-19-17(14(11)10-16(15)21-2)12-4-3-5-13(18)8-12/h3-5,8-10H,6-7H2,1-2H3
InChIKeyLLNUCZCKOCDDFS-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.86
Rot. Bonds3

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

1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline (PubChem CID 13419015) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
PubChem CID13419015
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1cccc(Br)c1)=NCC2
InChIInChI=1S/C17H16BrNO2/c1-20-15-9-11-6-7-19-17(14(11)10-16(15)21-2)12-4-3-5-13(18)8-12/h3-5,8-10H,6-7H2,1-2H3
InChIKeyLLNUCZCKOCDDFS-UHFFFAOYSA-N
XLogP3.86
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline (CID 13419015) is 1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline is COc1cc2c(cc1OC)C(c1cccc(Br)c1)=NCC2.
What is the InChIKey of 1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The InChIKey is LLNUCZCKOCDDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-20-15-9-11-6-7-19-17(14(11)10-16(15)21-2)12-4-3-5-13(18)8-12/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline has a molecular weight of 346.22 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 13419015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).