1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline

C23H31NO2 — CID 4201765

IUPAC1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1c(OC)ccc2c1CCNC2c1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C23H31NO2/c1-7-26-22-19-10-11-24-21(18(19)8-9-20(22)25-6)16-12-15(2)13-17(14-16)23(3,4)5/h8-9,12-14,21,24H,7,10-11H2,1-6H3
InChIKeyRMDJBXVYWDHAHH-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.93
Rot. Bonds4

About 1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline

1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 4201765) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID4201765
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1c(OC)ccc2c1CCNC2c1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C23H31NO2/c1-7-26-22-19-10-11-24-21(18(19)8-9-20(22)25-6)16-12-15(2)13-17(14-16)23(3,4)5/h8-9,12-14,21,24H,7,10-11H2,1-6H3
InChIKeyRMDJBXVYWDHAHH-UHFFFAOYSA-N
XLogP4.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

5-ethoxy-6-methoxy-1-(4-methoxy-2,3-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4672498
1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3483670
5-ethoxy-6-methoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 4620820
1-(3-tert-butyl-4-methoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3931167
5,6-dimethoxy-1-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3964850
1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3961457
7-ethoxy-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 3261265
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
1-(3,5-dichloro-2-methoxyphenyl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3327080
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
1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 4668451

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline (CID 4201765) is 1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline is CCOc1c(OC)ccc2c1CCNC2c1cc(C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is RMDJBXVYWDHAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-7-26-22-19-10-11-24-21(18(19)8-9-20(22)25-6)16-12-15(2)13-17(14-16)23(3,4)5/h8-9,12-14,21,24H,7,10-11H2,1-6H3.
What are the key properties of 1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 353.51 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-5-methylphenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 4201765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).