3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine

C21H26Cl2N2O2 — CID 5192868

IUPAC3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cc2c(cc1OCCCN(C)C)C(c1cccc(Cl)c1Cl)NCC2
InChIInChI=1S/C21H26Cl2N2O2/c1-25(2)10-5-11-27-19-13-16-14(12-18(19)26-3)8-9-24-21(16)15-6-4-7-17(22)20(15)23/h4,6-7,12-13,21,24H,5,8-11H2,1-3H3
InChIKeyOQUGLWYPKQSISZ-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.57
Rot. Bonds7

About 3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 5192868) has the molecular formula C21H26Cl2N2O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is 3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
PubChem CID5192868
Molecular FormulaC21H26Cl2N2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC Name3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cc2c(cc1OCCCN(C)C)C(c1cccc(Cl)c1Cl)NCC2
InChIInChI=1S/C21H26Cl2N2O2/c1-25(2)10-5-11-27-19-13-16-14(12-18(19)26-3)8-9-24-21(16)15-6-4-7-17(22)20(15)23/h4,6-7,12-13,21,24H,5,8-11H2,1-3H3
InChIKeyOQUGLWYPKQSISZ-UHFFFAOYSA-N
XLogP4.57
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 3920392
1-(2,3-dichlorophenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3375652
3-[[1-(2,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 5144636
3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 4001173
3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 3466316
3-[[6-methoxy-1-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 5042229
2-[[6-methoxy-1-(6-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 4280899
2-[[1-(5-chloro-2-ethoxy-4-methylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3341461
3-[[1-(1,3-benzodioxol-5-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 3375654
3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 4037736
2-[[6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3428613
2-[[6-methoxy-1-(2,4,6-trimethylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 4543114

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (CID 5192868) is 3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is COc1cc2c(cc1OCCCN(C)C)C(c1cccc(Cl)c1Cl)NCC2.
What is the InChIKey of 3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is OQUGLWYPKQSISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O2/c1-25(2)10-5-11-27-19-13-16-14(12-18(19)26-3)8-9-24-21(16)15-6-4-7-17(22)20(15)23/h4,6-7,12-13,21,24H,5,8-11H2,1-3H3.
What are the key properties of 3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?
3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 409.36 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 5192868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).