1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline

C13H16BrNO2 — CID 91664959

IUPAC1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(CCBr)=NCC2
InChIInChI=1S/C13H16BrNO2/c1-16-12-7-9-4-6-15-11(3-5-14)10(9)8-13(12)17-2/h7-8H,3-6H2,1-2H3
InChIKeyJWQFJHVVSMVNRU-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.83
Rot. Bonds4

About 1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline

1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline (PubChem CID 91664959) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
PubChem CID91664959
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(CCBr)=NCC2
InChIInChI=1S/C13H16BrNO2/c1-16-12-7-9-4-6-15-11(3-5-14)10(9)8-13(12)17-2/h7-8H,3-6H2,1-2H3
InChIKeyJWQFJHVVSMVNRU-UHFFFAOYSA-N
XLogP2.83
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline (CID 91664959) is 1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline is COc1cc2c(cc1OC)C(CCBr)=NCC2.
What is the InChIKey of 1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The InChIKey is JWQFJHVVSMVNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-16-12-7-9-4-6-15-11(3-5-14)10(9)8-13(12)17-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline has a molecular weight of 298.18 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 91664959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).