1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one

C13H15NO — CID 116573282

IUPAC1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CNCc2ccccc21
InChIInChI=1S/C13H15NO/c1-2-5-13(15)12-9-14-8-10-6-3-4-7-11(10)12/h2-4,6-7,12,14H,1,5,8-9H2
InChIKeyLFBHXEYOTGXTQL-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.02
Rot. Bonds3

About 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one

1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one (PubChem CID 116573282) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one
PubChem CID116573282
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CNCc2ccccc21
InChIInChI=1S/C13H15NO/c1-2-5-13(15)12-9-14-8-10-6-3-4-7-11(10)12/h2-4,6-7,12,14H,1,5,8-9H2
InChIKeyLFBHXEYOTGXTQL-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-cyclobutyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573329
3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
CID 116573420
N-pent-4-en-2-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 113466553
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one
CID 116573369
2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 114935408
3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
CID 116573323
2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573285
2-(2,4-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573426
2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573424
2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573359
2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573372
piperidin-1-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260359

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one?
The IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one (CID 116573282) is 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one.
What is the SMILES notation for 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one?
The canonical SMILES for 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one is C=CCC(=O)C1CNCc2ccccc21.
What is the InChIKey of 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one?
The InChIKey is LFBHXEYOTGXTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-2-5-13(15)12-9-14-8-10-6-3-4-7-11(10)12/h2-4,6-7,12,14H,1,5,8-9H2.
What are the key properties of 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one?
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one has a molecular weight of 201.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one is sourced from PubChem (CID 116573282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).