2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine

C25H36N2O3 — CID 5042225

IUPAC2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
SMILESCOc1cc2c(cc1OCCN(C)C)C(c1ccc(OC)c(C(C)(C)C)c1)NCC2
InChIInChI=1S/C25H36N2O3/c1-25(2,3)20-14-18(8-9-21(20)28-6)24-19-16-23(30-13-12-27(4)5)22(29-7)15-17(19)10-11-26-24/h8-9,14-16,24,26H,10-13H2,1-7H3
InChIKeyNFIAJAGODGFKNS-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.18
Rot. Bonds7

About 2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine

2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine (PubChem CID 5042225) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
PubChem CID5042225
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
SMILESCOc1cc2c(cc1OCCN(C)C)C(c1ccc(OC)c(C(C)(C)C)c1)NCC2
InChIInChI=1S/C25H36N2O3/c1-25(2,3)20-14-18(8-9-21(20)28-6)24-19-16-23(30-13-12-27(4)5)22(29-7)15-17(19)10-11-26-24/h8-9,14-16,24,26H,10-13H2,1-7H3
InChIKeyNFIAJAGODGFKNS-UHFFFAOYSA-N
XLogP4.18
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

1-(3-tert-butyl-4-methoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3931167
2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3408824
2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3428613
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-[4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenoxy]-N,N-dimethylethanamine
CID 3943467
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-(3-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3466428
N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
CID 3954155
2-[[6-methoxy-1-(2,4,6-trimethylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 4543114
1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3365877
3-[[1-(2,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 5144636
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine (CID 5042225) is 2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine is COc1cc2c(cc1OCCN(C)C)C(c1ccc(OC)c(C(C)(C)C)c1)NCC2.
What is the InChIKey of 2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is NFIAJAGODGFKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-25(2,3)20-14-18(8-9-21(20)28-6)24-19-16-23(30-13-12-27(4)5)22(29-7)15-17(19)10-11-26-24/h8-9,14-16,24,26H,10-13H2,1-7H3.
What are the key properties of 2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine?
2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 412.57 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 5042225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).