ethyl 2-(isoquinolin-5-ylmethylamino)acetate

C14H16N2O2 — CID 62824255

IUPACethyl 2-(isoquinolin-5-ylmethylamino)acetate
SMILESCCOC(=O)CNCc1cccc2cnccc12
InChIInChI=1S/C14H16N2O2/c1-2-18-14(17)10-16-9-12-5-3-4-11-8-15-7-6-13(11)12/h3-8,16H,2,9-10H2,1H3
InChIKeyLWVCIDZUOAWWCH-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.89
Rot. Bonds5

About ethyl 2-(isoquinolin-5-ylmethylamino)acetate

ethyl 2-(isoquinolin-5-ylmethylamino)acetate (PubChem CID 62824255) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-(isoquinolin-5-ylmethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(isoquinolin-5-ylmethylamino)acetate
PubChem CID62824255
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl 2-(isoquinolin-5-ylmethylamino)acetate
SMILESCCOC(=O)CNCc1cccc2cnccc12
InChIInChI=1S/C14H16N2O2/c1-2-18-14(17)10-16-9-12-5-3-4-11-8-15-7-6-13(11)12/h3-8,16H,2,9-10H2,1H3
InChIKeyLWVCIDZUOAWWCH-UHFFFAOYSA-N
XLogP1.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(isoquinolin-5-ylmethylamino)butanoate
CID 64580463
2-hydroxy-3-(isoquinolin-5-ylmethylamino)propanamide
CID 106171853
ethyl 2-(isoquinolin-6-ylmethylamino)acetate
CID 107038009
ethyl 2-(quinolin-4-ylmethylamino)acetate
CID 55251513
1-(isoquinolin-5-ylmethylamino)pentan-2-ol
CID 113381728
2-isoquinolin-5-ylacetamide
CID 68785768
2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine
CID 62824958
1-(1-ethylpiperidin-4-yl)-N-(isoquinolin-5-ylmethyl)methanamine
CID 62825481
ethyl 2-[[2-(ethoxymethyl)phenyl]methylamino]acetate
CID 60923273
ethyl 2-[(2-carbamoylphenyl)methylamino]acetate
CID 60812400
N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 63242304
1-(2-ethylphenyl)-2-(isoquinolin-5-ylmethyl)hydrazine
CID 175485819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(isoquinolin-5-ylmethylamino)acetate?
The IUPAC name of ethyl 2-(isoquinolin-5-ylmethylamino)acetate (CID 62824255) is ethyl 2-(isoquinolin-5-ylmethylamino)acetate.
What is the SMILES notation for ethyl 2-(isoquinolin-5-ylmethylamino)acetate?
The canonical SMILES for ethyl 2-(isoquinolin-5-ylmethylamino)acetate is CCOC(=O)CNCc1cccc2cnccc12.
What is the InChIKey of ethyl 2-(isoquinolin-5-ylmethylamino)acetate?
The InChIKey is LWVCIDZUOAWWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-18-14(17)10-16-9-12-5-3-4-11-8-15-7-6-13(11)12/h3-8,16H,2,9-10H2,1H3.
What are the key properties of ethyl 2-(isoquinolin-5-ylmethylamino)acetate?
ethyl 2-(isoquinolin-5-ylmethylamino)acetate has a molecular weight of 244.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(isoquinolin-5-ylmethylamino)acetate is sourced from PubChem (CID 62824255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).