2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine

C24H33BrN2O4 — CID 4026357

IUPAC2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1cc2c(cc1OC)CCNC2c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C24H33BrN2O4/c1-6-27(7-2)10-11-31-23-13-17-16(12-20(23)28-3)8-9-26-24(17)18-14-21(29-4)22(30-5)15-19(18)25/h12-15,24,26H,6-11H2,1-5H3
InChIKeyVGYNVWVWPFWGTL-UHFFFAOYSA-N
MW493.44 g/mol
LogP4.43
Rot. Bonds10

About 2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine

2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine (PubChem CID 4026357) has the molecular formula C24H33BrN2O4 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
PubChem CID4026357
Molecular FormulaC24H33BrN2O4
Molecular Weight493.44 g/mol
Exact Mass492.16
IUPAC Name2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1cc2c(cc1OC)CCNC2c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C24H33BrN2O4/c1-6-27(7-2)10-11-31-23-13-17-16(12-20(23)28-3)8-9-26-24(17)18-14-21(29-4)22(30-5)15-19(18)25/h12-15,24,26H,6-11H2,1-5H3
InChIKeyVGYNVWVWPFWGTL-UHFFFAOYSA-N
XLogP4.43
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine with MolForge

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Related Compounds

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
2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
CID 5178473
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
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-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3408824
1-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 4274829
2-[[6-methoxy-1-(2,4,6-trimethylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 4543114
3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 3920392
3-[[1-(2,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 5144636

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine?
The IUPAC name of 2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine (CID 4026357) is 2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine is CCN(CC)CCOc1cc2c(cc1OC)CCNC2c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine?
The InChIKey is VGYNVWVWPFWGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrN2O4/c1-6-27(7-2)10-11-31-23-13-17-16(12-20(23)28-3)8-9-26-24(17)18-14-21(29-4)22(30-5)15-19(18)25/h12-15,24,26H,6-11H2,1-5H3.
What are the key properties of 2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine?
2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine has a molecular weight of 493.44 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine is sourced from PubChem (CID 4026357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).