6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline

C21H27NO2 — CID 4690847

IUPAC6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1ccc2c(c1)CCNC2c1ccc(OCC(C)C)cc1
InChIInChI=1S/C21H27NO2/c1-4-23-19-9-10-20-17(13-19)11-12-22-21(20)16-5-7-18(8-6-16)24-14-15(2)3/h5-10,13,15,21-22H,4,11-12,14H2,1-3H3
InChIKeyCPPLQKBKEZGDLK-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.36
Rot. Bonds6

About 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline

6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 4690847) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID4690847
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1ccc2c(c1)CCNC2c1ccc(OCC(C)C)cc1
InChIInChI=1S/C21H27NO2/c1-4-23-19-9-10-20-17(13-19)11-12-22-21(20)16-5-7-18(8-6-16)24-14-15(2)3/h5-10,13,15,21-22H,4,11-12,14H2,1-3H3
InChIKeyCPPLQKBKEZGDLK-UHFFFAOYSA-N
XLogP4.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 5237001
(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672677
N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 5022953
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3403065
1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 164664996
1-(2,5-dimethylphenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3997787
2-[3-(6-ethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenoxy]-N,N-diethylethanamine
CID 5132906
2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
CID 4319798
6-ethoxy-1-(2-methoxy-3,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3894099
1-(4-ethoxyphenyl)-2,3-dihydro-1H-isoindole
CID 65042203
N-methyl-5-(2-methylpropoxy)-2,3-dihydro-1H-inden-1-amine
CID 107683424
(1R)-6,7-diethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 672733

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline (CID 4690847) is 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline is CCOc1ccc2c(c1)CCNC2c1ccc(OCC(C)C)cc1.
What is the InChIKey of 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is CPPLQKBKEZGDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-23-19-9-10-20-17(13-19)11-12-22-21(20)16-5-7-18(8-6-16)24-14-15(2)3/h5-10,13,15,21-22H,4,11-12,14H2,1-3H3.
What are the key properties of 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline?
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 325.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 4690847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).