methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride

C12H16ClNO2 — CID 52985640

IUPACmethyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride
SMILESCOC(=O)CC1NCCc2ccccc21.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-15-12(14)8-11-10-5-3-2-4-9(10)6-7-13-11;/h2-5,11,13H,6-8H2,1H3;1H
InChIKeyHEKPZWFHKYGCGE-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.86
Rot. Bonds2

About methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride

methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride (PubChem CID 52985640) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride
PubChem CID52985640
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namemethyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride
SMILESCOC(=O)CC1NCCc2ccccc21.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-15-12(14)8-11-10-5-3-2-4-9(10)6-7-13-11;/h2-5,11,13H,6-8H2,1H3;1H
InChIKeyHEKPZWFHKYGCGE-UHFFFAOYSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride?
The IUPAC name of methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride (CID 52985640) is methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride?
The canonical SMILES for methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride is COC(=O)CC1NCCc2ccccc21.Cl.
What is the InChIKey of methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride?
The InChIKey is HEKPZWFHKYGCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-15-12(14)8-11-10-5-3-2-4-9(10)6-7-13-11;/h2-5,11,13H,6-8H2,1H3;1H.
What are the key properties of methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride?
methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;hydrochloride is sourced from PubChem (CID 52985640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).