N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine

C23H31FN2O3 — CID 3954155

IUPACN,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
SMILESCCN(CC)CCOc1cc2c(cc1OC)CCNC2c1ccc(OC)c(F)c1
InChIInChI=1S/C23H31FN2O3/c1-5-26(6-2)11-12-29-22-15-18-16(14-21(22)28-4)9-10-25-23(18)17-7-8-20(27-3)19(24)13-17/h7-8,13-15,23,25H,5-6,9-12H2,1-4H3
InChIKeyPRXCOLBQHPTYIR-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.80
Rot. Bonds9

About N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine

N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine (PubChem CID 3954155) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
PubChem CID3954155
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC NameN,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
SMILESCCN(CC)CCOc1cc2c(cc1OC)CCNC2c1ccc(OC)c(F)c1
InChIInChI=1S/C23H31FN2O3/c1-5-26(6-2)11-12-29-22-15-18-16(14-21(22)28-4)9-10-25-23(18)17-7-8-20(27-3)19(24)13-17/h7-8,13-15,23,25H,5-6,9-12H2,1-4H3
InChIKeyPRXCOLBQHPTYIR-UHFFFAOYSA-N
XLogP3.80
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

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-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]ethanamine
CID 5043024
6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4530162
N,N-diethyl-2-[[6-methoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
CID 5150564
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-(2-bromo-4,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
CID 4026357
1-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 4274829
2-[[1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
CID 5163227
2-[[1-(2,6-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
CID 4656315
6,7-diethoxy-1-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine (CID 3954155) is N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine is CCN(CC)CCOc1cc2c(cc1OC)CCNC2c1ccc(OC)c(F)c1.
What is the InChIKey of N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine?
The InChIKey is PRXCOLBQHPTYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3/c1-5-26(6-2)11-12-29-22-15-18-16(14-21(22)28-4)9-10-25-23(18)17-7-8-20(27-3)19(24)13-17/h7-8,13-15,23,25H,5-6,9-12H2,1-4H3.
What are the key properties of N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine?
N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine has a molecular weight of 402.51 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine is sourced from PubChem (CID 3954155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).