methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate

C13H15N3O2 — CID 82570177

IUPACmethyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate
SMILESCOC(=O)CN(C)c1nccc2cc(N)ccc12
InChIInChI=1S/C13H15N3O2/c1-16(8-12(17)18-2)13-11-4-3-10(14)7-9(11)5-6-15-13/h3-7H,8,14H2,1-2H3
InChIKeyTUNGVSOGQWESRY-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.43
Rot. Bonds3

About methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate

methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate (PubChem CID 82570177) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate
PubChem CID82570177
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate
SMILESCOC(=O)CN(C)c1nccc2cc(N)ccc12
InChIInChI=1S/C13H15N3O2/c1-16(8-12(17)18-2)13-11-4-3-10(14)7-9(11)5-6-15-13/h3-7H,8,14H2,1-2H3
InChIKeyTUNGVSOGQWESRY-UHFFFAOYSA-N
XLogP1.43
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
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 methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate?
The IUPAC name of methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate (CID 82570177) is methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate is COC(=O)CN(C)c1nccc2cc(N)ccc12.
What is the InChIKey of methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate?
The InChIKey is TUNGVSOGQWESRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16(8-12(17)18-2)13-11-4-3-10(14)7-9(11)5-6-15-13/h3-7H,8,14H2,1-2H3.
What are the key properties of methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate?
methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate has a molecular weight of 245.28 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate is sourced from PubChem (CID 82570177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).