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

C21H27BrN2O — CID 4319798

IUPAC2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc2c(c1)CCNC2c1ccc(Br)cc1
InChIInChI=1S/C21H27BrN2O/c1-3-24(4-2)13-14-25-19-9-10-20-17(15-19)11-12-23-21(20)16-5-7-18(22)8-6-16/h5-10,15,21,23H,3-4,11-14H2,1-2H3
InChIKeyDLOZUWUTKIIJNL-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.40
Rot. Bonds7

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

2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine (PubChem CID 4319798) has the molecular formula C21H27BrN2O and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
PubChem CID4319798
Molecular FormulaC21H27BrN2O
Molecular Weight403.36 g/mol
Exact Mass402.13
IUPAC Name2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc2c(c1)CCNC2c1ccc(Br)cc1
InChIInChI=1S/C21H27BrN2O/c1-3-24(4-2)13-14-25-19-9-10-20-17(15-19)11-12-23-21(20)16-5-7-18(22)8-6-16/h5-10,15,21,23H,3-4,11-14H2,1-2H3
InChIKeyDLOZUWUTKIIJNL-UHFFFAOYSA-N
XLogP4.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[3-(6-ethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenoxy]-N,N-diethylethanamine
CID 5132906
N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 5022953
2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
CID 4019732
N,N-diethyl-2-[[1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 3382143
N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine
CID 4274536
2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
CID 3877498
2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
CID 4012672
2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
CID 5178473
1-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 4274829
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 4690847
2-[[1-(2,6-dimethylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
CID 3473177
N,N-diethyl-2-[(6-methoxy-1-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]ethanamine
CID 5043024

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine?
The IUPAC name of 2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine (CID 4319798) is 2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine is CCN(CC)CCOc1ccc2c(c1)CCNC2c1ccc(Br)cc1.
What is the InChIKey of 2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine?
The InChIKey is DLOZUWUTKIIJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O/c1-3-24(4-2)13-14-25-19-9-10-20-17(15-19)11-12-23-21(20)16-5-7-18(22)8-6-16/h5-10,15,21,23H,3-4,11-14H2,1-2H3.
What are the key properties of 2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine?
2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine has a molecular weight of 403.36 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine is sourced from PubChem (CID 4319798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).