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

C23H31ClN2O2 — CID 3877498

IUPAC2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc2c(c1)CCNC2c1cc(Cl)c(C)cc1OC
InChIInChI=1S/C23H31ClN2O2/c1-5-26(6-2)11-12-28-18-7-8-19-17(14-18)9-10-25-23(19)20-15-21(24)16(3)13-22(20)27-4/h7-8,13-15,23,25H,5-6,9-12H2,1-4H3
InChIKeyCFYBSJMUAHPAJD-UHFFFAOYSA-N
MW402.97 g/mol
LogP4.61
Rot. Bonds8

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

2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine (PubChem CID 3877498) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
PubChem CID3877498
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc2c(c1)CCNC2c1cc(Cl)c(C)cc1OC
InChIInChI=1S/C23H31ClN2O2/c1-5-26(6-2)11-12-28-18-7-8-19-17(14-18)9-10-25-23(19)20-15-21(24)16(3)13-22(20)27-4/h7-8,13-15,23,25H,5-6,9-12H2,1-4H3
InChIKeyCFYBSJMUAHPAJD-UHFFFAOYSA-N
XLogP4.61
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N,N-diethyl-2-[[1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 3382143
2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
CID 4012672
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-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
CID 4319798
2-[3-(6-ethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenoxy]-N,N-diethylethanamine
CID 5132906
2-[[1-(5-chloro-2-ethoxy-4-methylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3341461
1-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 4274829
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-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 5022953
2-[[1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
CID 5163227
1-(4,5-dimethoxy-2-methylphenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5015514

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine?
The IUPAC name of 2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine (CID 3877498) is 2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine is CCN(CC)CCOc1ccc2c(c1)CCNC2c1cc(Cl)c(C)cc1OC.
What is the InChIKey of 2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine?
The InChIKey is CFYBSJMUAHPAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c1-5-26(6-2)11-12-28-18-7-8-19-17(14-18)9-10-25-23(19)20-15-21(24)16(3)13-22(20)27-4/h7-8,13-15,23,25H,5-6,9-12H2,1-4H3.
What are the key properties of 2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine?
2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine has a molecular weight of 402.97 g/mol, XLogP of 4.61, 8 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-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine is sourced from PubChem (CID 3877498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).