(1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

C17H19NO2 — CID 42054648

IUPAC(1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc([C@@H]2NCCc3ccccc32)cc1OC
InChIInChI=1S/C17H19NO2/c1-19-15-8-7-13(11-16(15)20-2)17-14-6-4-3-5-12(14)9-10-18-17/h3-8,11,17-18H,9-10H2,1-2H3/t17-/m0/s1
InChIKeyBUKCIQYLSXLYGW-KRWDZBQOSA-N
MW269.34 g/mol
LogP2.94
Rot. Bonds3

About (1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

(1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 42054648) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID42054648
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc([C@@H]2NCCc3ccccc32)cc1OC
InChIInChI=1S/C17H19NO2/c1-19-15-8-7-13(11-16(15)20-2)17-14-6-4-3-5-12(14)9-10-18-17/h3-8,11,17-18H,9-10H2,1-2H3/t17-/m0/s1
InChIKeyBUKCIQYLSXLYGW-KRWDZBQOSA-N
XLogP2.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

(1S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 7010656
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
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 67741976
1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3998225
6-methoxy-7-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 142814527
1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3365877
6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 5237001
2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
CID 5021731
(1R)-6,7-dimethoxy-1-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline
CID 745498
1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone
CID 57224737

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline (CID 42054648) is (1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline is COc1ccc([C@@H]2NCCc3ccccc32)cc1OC.
What is the InChIKey of (1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is BUKCIQYLSXLYGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19NO2/c1-19-15-8-7-13(11-16(15)20-2)17-14-6-4-3-5-12(14)9-10-18-17/h3-8,11,17-18H,9-10H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline?
(1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 269.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 42054648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).