2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one

C16H23NO2 — CID 104501223

IUPAC2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(C)CCOCCN1CCc2ccccc2C1=O
InChIInChI=1S/C16H23NO2/c1-13(2)8-11-19-12-10-17-9-7-14-5-3-4-6-15(14)16(17)18/h3-6,13H,7-12H2,1-2H3
InChIKeyLDDDWORGGUWOHG-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.75
Rot. Bonds6

About 2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one

2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 104501223) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID104501223
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(C)CCOCCN1CCc2ccccc2C1=O
InChIInChI=1S/C16H23NO2/c1-13(2)8-11-19-12-10-17-9-7-14-5-3-4-6-15(14)16(17)18/h3-6,13H,7-12H2,1-2H3
InChIKeyLDDDWORGGUWOHG-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methylpropoxy)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 106458025
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115773466
2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid
CID 83084684
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one
CID 114163555
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 104550344
2-(5-methylhexyl)-3H-isoindol-1-one
CID 142016970

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one (CID 104501223) is 2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one is CC(C)CCOCCN1CCc2ccccc2C1=O.
What is the InChIKey of 2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is LDDDWORGGUWOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(2)8-11-19-12-10-17-9-7-14-5-3-4-6-15(14)16(17)18/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one?
2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 261.36 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104501223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).