2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid

C12H15NO3 — CID 84686583

IUPAC2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid
SMILESCN1CCc2cccc(OCC(=O)O)c2C1
InChIInChI=1S/C12H15NO3/c1-13-6-5-9-3-2-4-11(10(9)7-13)16-8-12(14)15/h2-4H,5-8H2,1H3,(H,14,15)
InChIKeyFHHBDBMDNHZDRD-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.14
Rot. Bonds3

About 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid

2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid (PubChem CID 84686583) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid
PubChem CID84686583
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid
SMILESCN1CCc2cccc(OCC(=O)O)c2C1
InChIInChI=1S/C12H15NO3/c1-13-6-5-9-3-2-4-11(10(9)7-13)16-8-12(14)15/h2-4H,5-8H2,1H3,(H,14,15)
InChIKeyFHHBDBMDNHZDRD-UHFFFAOYSA-N
XLogP1.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
CID 84796972
2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid;undecane
CID 144530231
5-ethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 11790021
2-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]acetic acid
CID 117209716
2-[(1-pentanoyl-2,3-dihydroindol-4-yl)oxy]acetic acid
CID 59281726
2-(2,3-dihydro-1H-isoindol-4-yloxy)acetic acid
CID 84664529
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethanamine
CID 84674560
2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 173335440
4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
CID 137442291
4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
CID 130293506
4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
CID 135389950
2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 144530116

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid?
The IUPAC name of 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid (CID 84686583) is 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid?
The canonical SMILES for 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid is CN1CCc2cccc(OCC(=O)O)c2C1.
What is the InChIKey of 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid?
The InChIKey is FHHBDBMDNHZDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-13-6-5-9-3-2-4-11(10(9)7-13)16-8-12(14)15/h2-4H,5-8H2,1H3,(H,14,15).
What are the key properties of 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid?
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid has a molecular weight of 221.26 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid is sourced from PubChem (CID 84686583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).