2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid

C13H17NO2 — CID 84786847

IUPAC2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid
SMILESCCN1CCc2cc(CC(=O)O)ccc2C1
InChIInChI=1S/C13H17NO2/c1-2-14-6-5-11-7-10(8-13(15)16)3-4-12(11)9-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyQRCHAZSDCFHIED-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.69
Rot. Bonds3

About 2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid

2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid (PubChem CID 84786847) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid
PubChem CID84786847
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid
SMILESCCN1CCc2cc(CC(=O)O)ccc2C1
InChIInChI=1S/C13H17NO2/c1-2-14-6-5-11-7-10(8-13(15)16)3-4-12(11)9-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyQRCHAZSDCFHIED-UHFFFAOYSA-N
XLogP1.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid?
The IUPAC name of 2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid (CID 84786847) is 2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid.
What is the SMILES notation for 2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid?
The canonical SMILES for 2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid is CCN1CCc2cc(CC(=O)O)ccc2C1.
What is the InChIKey of 2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid?
The InChIKey is QRCHAZSDCFHIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-14-6-5-11-7-10(8-13(15)16)3-4-12(11)9-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid?
2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid has a molecular weight of 219.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid is sourced from PubChem (CID 84786847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).