ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate

C14H17N3O2 — CID 82570776

IUPACethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate
SMILESCCOC(=O)CNc1nc(C)cc2c(N)cccc12
InChIInChI=1S/C14H17N3O2/c1-3-19-13(18)8-16-14-10-5-4-6-12(15)11(10)7-9(2)17-14/h4-7H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyDHYIHKHOPLSBDH-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.10
Rot. Bonds4

About ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate

ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate (PubChem CID 82570776) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate
PubChem CID82570776
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate
SMILESCCOC(=O)CNc1nc(C)cc2c(N)cccc12
InChIInChI=1S/C14H17N3O2/c1-3-19-13(18)8-16-14-10-5-4-6-12(15)11(10)7-9(2)17-14/h4-7H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyDHYIHKHOPLSBDH-UHFFFAOYSA-N
XLogP2.10
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate?
The IUPAC name of ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate (CID 82570776) is ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate is CCOC(=O)CNc1nc(C)cc2c(N)cccc12.
What is the InChIKey of ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate?
The InChIKey is DHYIHKHOPLSBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-19-13(18)8-16-14-10-5-4-6-12(15)11(10)7-9(2)17-14/h4-7H,3,8,15H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate?
ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate has a molecular weight of 259.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate is sourced from PubChem (CID 82570776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).