1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone

C18H19NO2 — CID 801549

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H19NO2/c1-14-6-2-5-9-17(14)21-13-18(20)19-11-10-15-7-3-4-8-16(15)12-19/h2-9H,10-13H2,1H3
InChIKeyNATIBIGDBDUWFJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.96
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone (PubChem CID 801549) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone
PubChem CID801549
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H19NO2/c1-14-6-2-5-9-17(14)21-13-18(20)19-11-10-15-7-3-4-8-16(15)12-19/h2-9H,10-13H2,1H3
InChIKeyNATIBIGDBDUWFJ-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone (CID 801549) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone?
The InChIKey is NATIBIGDBDUWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-14-6-2-5-9-17(14)21-13-18(20)19-11-10-15-7-3-4-8-16(15)12-19/h2-9H,10-13H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone has a molecular weight of 281.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 801549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).