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

C27H32N2O3 — CID 5021731

IUPAC2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
SMILESCOc1cc(C2NCCc3cc(OCCN(C)C)ccc32)ccc1OCc1ccccc1
InChIInChI=1S/C27H32N2O3/c1-29(2)15-16-31-23-10-11-24-21(17-23)13-14-28-27(24)22-9-12-25(26(18-22)30-3)32-19-20-7-5-4-6-8-20/h4-12,17-18,27-28H,13-16,19H2,1-3H3
InChIKeyUOQCHZBYWXDLGQ-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.45
Rot. Bonds9

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

2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine (PubChem CID 5021731) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
PubChem CID5021731
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
SMILESCOc1cc(C2NCCc3cc(OCCN(C)C)ccc32)ccc1OCc1ccccc1
InChIInChI=1S/C27H32N2O3/c1-29(2)15-16-31-23-10-11-24-21(17-23)13-14-28-27(24)22-9-12-25(26(18-22)30-3)32-19-20-7-5-4-6-8-20/h4-12,17-18,27-28H,13-16,19H2,1-3H3
InChIKeyUOQCHZBYWXDLGQ-UHFFFAOYSA-N
XLogP4.45
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[6-methoxy-1-(3-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3466428
6-methoxy-1-[3-(2-phenylethoxy)phenyl]-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4257573
2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
CID 4019732
3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 4001173
1-(4,5-dimethoxy-2-methylphenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5015514
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
2-[[1-(2,6-dimethylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
CID 3473177
1-(2-methoxy-5-methylphenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3521561
N,N-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 3913878
1-(2-methoxy-5-phenylphenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3473176
1-(4-methoxy-3,5-dimethylphenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3931164
1-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 4274829

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine (CID 5021731) is 2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine is COc1cc(C2NCCc3cc(OCCN(C)C)ccc32)ccc1OCc1ccccc1.
What is the InChIKey of 2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is UOQCHZBYWXDLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-29(2)15-16-31-23-10-11-24-21(17-23)13-14-28-27(24)22-9-12-25(26(18-22)30-3)32-19-20-7-5-4-6-8-20/h4-12,17-18,27-28H,13-16,19H2,1-3H3.
What are the key properties of 2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine?
2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 432.56 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 5021731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).