1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline

C21H27NO2 — CID 3365877

IUPAC1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc2c(c1)CCNC2c1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C21H27NO2/c1-21(2,3)18-13-15(6-9-19(18)24-5)20-17-8-7-16(23-4)12-14(17)10-11-22-20/h6-9,12-13,20,22H,10-11H2,1-5H3
InChIKeyWWFCHZPHOUUGKZ-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.24
Rot. Bonds3

About 1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline

1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 3365877) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID3365877
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc2c(c1)CCNC2c1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C21H27NO2/c1-21(2,3)18-13-15(6-9-19(18)24-5)20-17-8-7-16(23-4)12-14(17)10-11-22-20/h6-9,12-13,20,22H,10-11H2,1-5H3
InChIKeyWWFCHZPHOUUGKZ-UHFFFAOYSA-N
XLogP4.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

1-(3-tert-butyl-4-methoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3931167
2-[[1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 5042225
1-(2,3-dihydro-1-benzofuran-5-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 106543799
6-methoxy-1-(2-methoxy-5-phenylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3623232
6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 5237001
(1S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 7010656
(1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 42054648
1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 131988987
6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 106543754
1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3261795
6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-ol;hydrochloride
CID 90423697
6-methoxy-1-naphthalen-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 4019885

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline (CID 3365877) is 1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline is COc1ccc2c(c1)CCNC2c1ccc(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is WWFCHZPHOUUGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-21(2,3)18-13-15(6-9-19(18)24-5)20-17-8-7-16(23-4)12-14(17)10-11-22-20/h6-9,12-13,20,22H,10-11H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 325.45 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 3365877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).