(1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

C21H27NO2 — CID 672749

IUPAC(1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccc(C)c(C)c1)NCC2
InChIInChI=1S/C21H27NO2/c1-5-23-19-12-16-9-10-22-21(18(16)13-20(19)24-6-2)17-8-7-14(3)15(4)11-17/h7-8,11-13,21-22H,5-6,9-10H2,1-4H3/t21-/m0/s1
InChIKeyNTXTUAGTHQGWIM-NRFANRHFSA-N
MW325.45 g/mol
LogP4.34
Rot. Bonds5

About (1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

(1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 672749) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID672749
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccc(C)c(C)c1)NCC2
InChIInChI=1S/C21H27NO2/c1-5-23-19-12-16-9-10-22-21(18(16)13-20(19)24-6-2)17-8-7-14(3)15(4)11-17/h7-8,11-13,21-22H,5-6,9-10H2,1-4H3/t21-/m0/s1
InChIKeyNTXTUAGTHQGWIM-NRFANRHFSA-N
XLogP4.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672677
6,7-diethoxy-1-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4530162
4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672690
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672700
(1R)-6,7-diethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 672733
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093
(1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 1044558
1-(3-tert-butyl-4-methoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3931167

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline (CID 672749) is (1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline is CCOc1cc2c(cc1OCC)[C@H](c1ccc(C)c(C)c1)NCC2.
What is the InChIKey of (1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is NTXTUAGTHQGWIM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27NO2/c1-5-23-19-12-16-9-10-22-21(18(16)13-20(19)24-6-2)17-8-7-14(3)15(4)11-17/h7-8,11-13,21-22H,5-6,9-10H2,1-4H3/t21-/m0/s1.
What are the key properties of (1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
(1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 325.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 672749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).