3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine

C23H31ClN2O4 — CID 3920392

IUPAC3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cc(OC)c(C2NCCc3cc(OC)c(OCCCN(C)C)cc32)cc1Cl
InChIInChI=1S/C23H31ClN2O4/c1-26(2)9-6-10-30-22-13-16-15(11-21(22)29-5)7-8-25-23(16)17-12-18(24)20(28-4)14-19(17)27-3/h11-14,23,25H,6-10H2,1-5H3
InChIKeyANJXMMDRKFXDJM-UHFFFAOYSA-N
MW434.96 g/mol
LogP3.93
Rot. Bonds9

About 3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 3920392) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is 3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
PubChem CID3920392
Molecular FormulaC23H31ClN2O4
Molecular Weight434.96 g/mol
Exact Mass434.20
IUPAC Name3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cc(OC)c(C2NCCc3cc(OC)c(OCCCN(C)C)cc32)cc1Cl
InChIInChI=1S/C23H31ClN2O4/c1-26(2)9-6-10-30-22-13-16-15(11-21(22)29-5)7-8-25-23(16)17-12-18(24)20(28-4)14-19(17)27-3/h11-14,23,25H,6-10H2,1-5H3
InChIKeyANJXMMDRKFXDJM-UHFFFAOYSA-N
XLogP3.93
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[1-(5-chloro-2,4-dimethoxyphenyl)-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-(2,3-dichlorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 5192868
3-[[1-(2,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 5144636
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-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 3466316
3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 4037736
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-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 4001173
3-[[6-methoxy-1-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 5042229
N,N-diethyl-2-[[6-methoxy-1-(2-methoxy-4,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
CID 4204427
2-[[6-methoxy-1-(2,4,6-trimethylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 4543114
2-[[1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
CID 5163227
2-[[1-(3,4-dibromophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3408824

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (CID 3920392) is 3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is COc1cc(OC)c(C2NCCc3cc(OC)c(OCCCN(C)C)cc32)cc1Cl.
What is the InChIKey of 3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is ANJXMMDRKFXDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O4/c1-26(2)9-6-10-30-22-13-16-15(11-21(22)29-5)7-8-25-23(16)17-12-18(24)20(28-4)14-19(17)27-3/h11-14,23,25H,6-10H2,1-5H3.
What are the key properties of 3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?
3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 434.96 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 3920392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).