2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine

C21H25F3N2O2 — CID 3428613

IUPAC2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
SMILESCOc1cc2c(cc1OCCN(C)C)C(c1cccc(C(F)(F)F)c1)NCC2
InChIInChI=1S/C21H25F3N2O2/c1-26(2)9-10-28-19-13-17-14(12-18(19)27-3)7-8-25-20(17)15-5-4-6-16(11-15)21(22,23)24/h4-6,11-13,20,25H,7-10H2,1-3H3
InChIKeyOVGCWQAVUMIAHQ-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.89
Rot. Bonds6

About 2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine

2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine (PubChem CID 3428613) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
PubChem CID3428613
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
SMILESCOc1cc2c(cc1OCCN(C)C)C(c1cccc(C(F)(F)F)c1)NCC2
InChIInChI=1S/C21H25F3N2O2/c1-26(2)9-10-28-19-13-17-14(12-18(19)27-3)7-8-25-20(17)15-5-4-6-16(11-15)21(22,23)24/h4-6,11-13,20,25H,7-10H2,1-3H3
InChIKeyOVGCWQAVUMIAHQ-UHFFFAOYSA-N
XLogP3.89
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 4001173
N,N-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 3913878
2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 5042225
2-[[6-methoxy-1-(3-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3466428
2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3408824
2-[[6-methoxy-1-(6-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 4280899
7-ethoxy-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 3261265
2-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 4540111
3-[[1-(1,3-benzodioxol-5-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 3375654
2-[[6-methoxy-1-(2,4,6-trimethylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 4543114
3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 5192868
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-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine (CID 3428613) is 2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine is COc1cc2c(cc1OCCN(C)C)C(c1cccc(C(F)(F)F)c1)NCC2.
What is the InChIKey of 2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is OVGCWQAVUMIAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-26(2)9-10-28-19-13-17-14(12-18(19)27-3)7-8-25-20(17)15-5-4-6-16(11-15)21(22,23)24/h4-6,11-13,20,25H,7-10H2,1-3H3.
What are the key properties of 2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine?
2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 394.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 3428613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).