2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone

C14H19NO2 — CID 116612571

IUPAC2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
SMILESCCCOCC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C14H19NO2/c1-2-8-17-10-14(16)13-5-3-4-11-9-15-7-6-12(11)13/h3-5,15H,2,6-10H2,1H3
InChIKeyJHFWNJIMOPGFTM-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.94
Rot. Bonds5

About 2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone

2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone (PubChem CID 116612571) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone.

Molecular Properties

Compound Name2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
PubChem CID116612571
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
SMILESCCCOCC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C14H19NO2/c1-2-8-17-10-14(16)13-5-3-4-11-9-15-7-6-12(11)13/h3-5,15H,2,6-10H2,1H3
InChIKeyJHFWNJIMOPGFTM-UHFFFAOYSA-N
XLogP1.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3,4-Tetrahydroisoquinolin-7-yl)ethan-1-one
CID 12823192
Methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate
CID 68878563
Ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate hydrochloride
CID 137945142
1-(1,2,3,4-Tetrahydroisoquinolin-5-yl)ethan-1-one hydrochloride
CID 165659939
Ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate
CID 71247521
2-[2-(Benzylamino)ethoxy]-1-(4-fluoro-3-methylphenyl)ethanone
CID 84006851
1-(4-Fluoro-3-methylphenyl)-2-(2-piperidin-2-ylethoxy)ethanone
CID 84006925
1-(4-Fluoro-3-methylphenyl)-2-(piperidin-3-ylmethoxy)ethanone
CID 84007321
1-(4-Fluoro-3-methylphenyl)-2-(piperidin-4-ylmethoxy)ethanone
CID 84007351
1-(1,2,3,4-Tetrahydroisoquinolin-5-yl)ethan-1-one
CID 84655264
1-[2-Methyl-4-(trifluoromethyl)phenyl]-2-piperidin-4-yloxyethanone
CID 102756763
7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103206708

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone?
The IUPAC name of 2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone (CID 116612571) is 2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone.
What is the SMILES notation for 2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone?
The canonical SMILES for 2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone is CCCOCC(=O)c1cccc2c1CCNC2.
What is the InChIKey of 2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone?
The InChIKey is JHFWNJIMOPGFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-8-17-10-14(16)13-5-3-4-11-9-15-7-6-12(11)13/h3-5,15H,2,6-10H2,1H3.
What are the key properties of 2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone?
2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone has a molecular weight of 233.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone is sourced from PubChem (CID 116612571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).