2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride

C11H14ClNO2 — CID 3075743

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)CN1CCc2ccccc2C1
InChIInChI=1S/C11H13NO2.ClH/c13-11(14)8-12-6-5-9-3-1-2-4-10(9)7-12;/h1-4H,5-8H2,(H,13,14);1H
InChIKeyGMZXHCONKSNOLL-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.55
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride

2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride (PubChem CID 3075743) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride
PubChem CID3075743
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)CN1CCc2ccccc2C1
InChIInChI=1S/C11H13NO2.ClH/c13-11(14)8-12-6-5-9-3-1-2-4-10(9)7-12;/h1-4H,5-8H2,(H,13,14);1H
InChIKeyGMZXHCONKSNOLL-UHFFFAOYSA-N
XLogP1.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Benzylaminodiacetic acid
CID 77606
2-Hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 16769566
2-(Dibenzylamino)acetic acid
CID 174082
2-(1,2,3,4-Tetrahydroisoquinolin-2-yl)ethan-1-ol
CID 246288
2-(2,3-dihydro-1H-isoindol-2-yl)acetic acid
CID 954465
2-(4-Phenylpiperidin-1-yl)acetic acid
CID 1089052
(3,4-Dihydro-1H-isoquinolin-2-yl)-acetic acid
CID 1514441
2-(4-Benzylpiperazin-1-yl)acetic acid dihydrochloride
CID 18593173
N-benzyl-N-methylglycine
CID 301761
(4-Benzyl-piperazin-1-yl)-acetic acid
CID 1402890
4-Benzylmorpholin-2-one
CID 227362
N,N-Dibenzylglycine
CID 174081

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride (CID 3075743) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride is Cl.O=C(O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride?
The InChIKey is GMZXHCONKSNOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.ClH/c13-11(14)8-12-6-5-9-3-1-2-4-10(9)7-12;/h1-4H,5-8H2,(H,13,14);1H.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride?
2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride has a molecular weight of 227.69 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride is sourced from PubChem (CID 3075743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).