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

C19H22Br2N2O — CID 4019732

IUPAC2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc2c(c1)CCNC2c1ccc(Br)c(Br)c1
InChIInChI=1S/C19H22Br2N2O/c1-23(2)9-10-24-15-4-5-16-13(11-15)7-8-22-19(16)14-3-6-17(20)18(21)12-14/h3-6,11-12,19,22H,7-10H2,1-2H3
InChIKeyYXJNXEVIILFEEF-UHFFFAOYSA-N
MW454.21 g/mol
LogP4.39
Rot. Bonds5

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

2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine (PubChem CID 4019732) has the molecular formula C19H22Br2N2O and a molecular weight of 454.21 g/mol. Its IUPAC name is 2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
PubChem CID4019732
Molecular FormulaC19H22Br2N2O
Molecular Weight454.21 g/mol
Exact Mass452.01
IUPAC Name2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc2c(c1)CCNC2c1ccc(Br)c(Br)c1
InChIInChI=1S/C19H22Br2N2O/c1-23(2)9-10-24-15-4-5-16-13(11-15)7-8-22-19(16)14-3-6-17(20)18(21)12-14/h3-6,11-12,19,22H,7-10H2,1-2H3
InChIKeyYXJNXEVIILFEEF-UHFFFAOYSA-N
XLogP4.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.21
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine 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
N,N-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 3913878
2-[[1-(2,6-dimethylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
CID 3473177
2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
CID 4319798
2-[[1-(2,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
CID 4646873
2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
CID 5021731
2-[3-(6-ethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenoxy]-N,N-diethylethanamine
CID 5132906
3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 4001173
2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
CID 5178473
N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 5022953
2-[[6-methoxy-1-(3-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3466428
2-[4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenoxy]-N,N-dimethylethanamine
CID 3943467

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine (CID 4019732) is 2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc2c(c1)CCNC2c1ccc(Br)c(Br)c1.
What is the InChIKey of 2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is YXJNXEVIILFEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Br2N2O/c1-23(2)9-10-24-15-4-5-16-13(11-15)7-8-22-19(16)14-3-6-17(20)18(21)12-14/h3-6,11-12,19,22H,7-10H2,1-2H3.
What are the key properties of 2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine?
2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 454.21 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 4019732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).