1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

C18H20ClNO3 — CID 10065439

IUPAC1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(COc1ccc(Cl)cc1)NCC2
InChIInChI=1S/C18H20ClNO3/c1-21-17-9-12-7-8-20-16(15(12)10-18(17)22-2)11-23-14-5-3-13(19)4-6-14/h3-6,9-10,16,20H,7-8,11H2,1-2H3
InChIKeyCLKLZTZNJYXQGK-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.62
Rot. Bonds5

About 1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 10065439) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID10065439
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(COc1ccc(Cl)cc1)NCC2
InChIInChI=1S/C18H20ClNO3/c1-21-17-9-12-7-8-20-16(15(12)10-18(17)22-2)11-23-14-5-3-13(19)4-6-14/h3-6,9-10,16,20H,7-8,11H2,1-2H3
InChIKeyCLKLZTZNJYXQGK-UHFFFAOYSA-N
XLogP3.62
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 2049394
1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone
CID 102058360
(1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 10969027
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
1-[2-(4-chlorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 154109163
6,7-dimethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 19610313
1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485258
7-ethoxy-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 166067832
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
(1R)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-methoxyphenyl)ethanol
CID 10617348

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CID 10065439) is 1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)C(COc1ccc(Cl)cc1)NCC2.
What is the InChIKey of 1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is CLKLZTZNJYXQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-21-17-9-12-7-8-20-16(15(12)10-18(17)22-2)11-23-14-5-3-13(19)4-6-14/h3-6,9-10,16,20H,7-8,11H2,1-2H3.
What are the key properties of 1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 333.82 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 10065439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).