3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline

C13H16ClNO2 — CID 141159407

IUPAC3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCCC1=NC(Cl)Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C13H16ClNO2/c1-4-10-9-7-12(17-3)11(16-2)5-8(9)6-13(14)15-10/h5,7,13H,4,6H2,1-3H3
InChIKeyZHZSSTQFVMRRAG-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.02
Rot. Bonds3

About 3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline

3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline (PubChem CID 141159407) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline
PubChem CID141159407
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCCC1=NC(Cl)Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C13H16ClNO2/c1-4-10-9-7-12(17-3)11(16-2)5-8(9)6-13(14)15-10/h5,7,13H,4,6H2,1-3H3
InChIKeyZHZSSTQFVMRRAG-UHFFFAOYSA-N
XLogP3.02
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile
CID 90727188
1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid
CID 71321713
[(3R)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methanol
CID 58625556
1-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 13115653
1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine
CID 12018662
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine
CID 16637178
1-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline
CID 3097504
1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 102300235
6-ethoxy-2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 149158752
3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71367948
3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 84633760

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline (CID 141159407) is 3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline is CCC1=NC(Cl)Cc2cc(OC)c(OC)cc21.
What is the InChIKey of 3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline?
The InChIKey is ZHZSSTQFVMRRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-4-10-9-7-12(17-3)11(16-2)5-8(9)6-13(14)15-10/h5,7,13H,4,6H2,1-3H3.
What are the key properties of 3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline?
3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline has a molecular weight of 253.73 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 141159407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).