2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine

C22H28Br2N2O2 — CID 5178473

IUPAC2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1cc2c(cc1OC)CCNC2c1ccc(Br)c(Br)c1
InChIInChI=1S/C22H28Br2N2O2/c1-4-26(5-2)10-11-28-21-14-17-15(13-20(21)27-3)8-9-25-22(17)16-6-7-18(23)19(24)12-16/h6-7,12-14,22,25H,4-5,8-11H2,1-3H3
InChIKeyIXRWWYCUMDFESK-UHFFFAOYSA-N
MW512.29 g/mol
LogP5.18
Rot. Bonds8

About 2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine

2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine (PubChem CID 5178473) has the molecular formula C22H28Br2N2O2 and a molecular weight of 512.29 g/mol. Its IUPAC name is 2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
PubChem CID5178473
Molecular FormulaC22H28Br2N2O2
Molecular Weight512.29 g/mol
Exact Mass510.05
IUPAC Name2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1cc2c(cc1OC)CCNC2c1ccc(Br)c(Br)c1
InChIInChI=1S/C22H28Br2N2O2/c1-4-26(5-2)10-11-28-21-14-17-15(13-20(21)27-3)8-9-25-22(17)16-6-7-18(23)19(24)12-16/h6-7,12-14,22,25H,4-5,8-11H2,1-3H3
InChIKeyIXRWWYCUMDFESK-UHFFFAOYSA-N
XLogP5.18
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.29
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine with MolForge

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Related Compounds

2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3408824
2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
CID 4026357
N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
CID 3954155
N,N-diethyl-2-[(6-methoxy-1-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]ethanamine
CID 5043024
2-[[1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
CID 5163227
N,N-diethyl-2-[[6-methoxy-1-(2-methoxy-4,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
CID 4204427
N,N-diethyl-2-[[6-methoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
CID 5150564
2-[[1-(2,6-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
CID 4656315
1-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 4274829
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine?
The IUPAC name of 2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine (CID 5178473) is 2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine is CCN(CC)CCOc1cc2c(cc1OC)CCNC2c1ccc(Br)c(Br)c1.
What is the InChIKey of 2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine?
The InChIKey is IXRWWYCUMDFESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Br2N2O2/c1-4-26(5-2)10-11-28-21-14-17-15(13-20(21)27-3)8-9-25-22(17)16-6-7-18(23)19(24)12-16/h6-7,12-14,22,25H,4-5,8-11H2,1-3H3.
What are the key properties of 2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine?
2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine has a molecular weight of 512.29 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine is sourced from PubChem (CID 5178473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).