ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate

C14H17N3O2 — CID 106947814

IUPACethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1ccc2cnccc2c1N
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)9(2)17-12-5-4-10-8-16-7-6-11(10)13(12)15/h4-9,17H,3,15H2,1-2H3
InChIKeyQNQKDVDNUDNZCT-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.18
Rot. Bonds4

About ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate

ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate (PubChem CID 106947814) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate
PubChem CID106947814
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1ccc2cnccc2c1N
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)9(2)17-12-5-4-10-8-16-7-6-11(10)13(12)15/h4-9,17H,3,15H2,1-2H3
InChIKeyQNQKDVDNUDNZCT-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate
CID 106948155
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-diethylacetamide
CID 106948362
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-dimethylacetamide
CID 106947627
6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine
CID 106947839
1-[(5-aminoisoquinolin-6-yl)amino]pentan-2-ol
CID 106948429
6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine
CID 106948121
3-[(5-aminoisoquinolin-6-yl)amino]-2,2-dimethylpropanamide
CID 106275203
1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol
CID 107151139
6-N-[1-(dimethylamino)-4-methylpentan-2-yl]isoquinoline-5,6-diamine
CID 106947835
6-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoquinoline-5,6-diamine
CID 106947830
6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine
CID 106947522
6-N-[1-(1H-imidazol-2-yl)ethyl]isoquinoline-5,6-diamine
CID 106948437

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate (CID 106947814) is ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate is CCOC(=O)C(C)Nc1ccc2cnccc2c1N.
What is the InChIKey of ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate?
The InChIKey is QNQKDVDNUDNZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-19-14(18)9(2)17-12-5-4-10-8-16-7-6-11(10)13(12)15/h4-9,17H,3,15H2,1-2H3.
What are the key properties of ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate?
ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate has a molecular weight of 259.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate is sourced from PubChem (CID 106947814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).