2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine

C24H33ClN2O2 — CID 4012672

IUPAC2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
SMILESCCOc1c(C)cc(Cl)cc1C1NCCc2cc(OCCN(CC)CC)ccc21
InChIInChI=1S/C24H33ClN2O2/c1-5-27(6-2)12-13-29-20-8-9-21-18(15-20)10-11-26-23(21)22-16-19(25)14-17(4)24(22)28-7-3/h8-9,14-16,23,26H,5-7,10-13H2,1-4H3
InChIKeyCJCHJHXOHYNVQU-UHFFFAOYSA-N
MW416.99 g/mol
LogP5.00
Rot. Bonds9

About 2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine

2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine (PubChem CID 4012672) has the molecular formula C24H33ClN2O2 and a molecular weight of 416.99 g/mol. Its IUPAC name is 2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
PubChem CID4012672
Molecular FormulaC24H33ClN2O2
Molecular Weight416.99 g/mol
Exact Mass416.22
IUPAC Name2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
SMILESCCOc1c(C)cc(Cl)cc1C1NCCc2cc(OCCN(CC)CC)ccc21
InChIInChI=1S/C24H33ClN2O2/c1-5-27(6-2)12-13-29-20-8-9-21-18(15-20)10-11-26-23(21)22-16-19(25)14-17(4)24(22)28-7-3/h8-9,14-16,23,26H,5-7,10-13H2,1-4H3
InChIKeyCJCHJHXOHYNVQU-UHFFFAOYSA-N
XLogP5.00
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.99
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine with MolForge

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Related Compounds

2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
CID 3877498
2-[3-(6-ethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenoxy]-N,N-diethylethanamine
CID 5132906
N,N-diethyl-2-[[1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 3382143
1-(5-chloro-2-methoxy-3-methylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3965656
2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
CID 4319798
6-ethoxy-1-(2-methoxy-3,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3894099
N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 5022953
2-[[1-(2,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
CID 4646873
1-(2,5-dimethylphenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3997787
2-[[1-(2,6-dimethylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
CID 3473177
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
1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 164664996

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine?
The IUPAC name of 2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine (CID 4012672) is 2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine is CCOc1c(C)cc(Cl)cc1C1NCCc2cc(OCCN(CC)CC)ccc21.
What is the InChIKey of 2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine?
The InChIKey is CJCHJHXOHYNVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O2/c1-5-27(6-2)12-13-29-20-8-9-21-18(15-20)10-11-26-23(21)22-16-19(25)14-17(4)24(22)28-7-3/h8-9,14-16,23,26H,5-7,10-13H2,1-4H3.
What are the key properties of 2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine?
2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine has a molecular weight of 416.99 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine is sourced from PubChem (CID 4012672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).