ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate

C15H19N3O2 — CID 106948155

IUPACethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1ccc2cnccc2c1N
InChIInChI=1S/C15H19N3O2/c1-2-20-14(19)4-3-8-18-13-6-5-11-10-17-9-7-12(11)15(13)16/h5-7,9-10,18H,2-4,8,16H2,1H3
InChIKeyKOHGEZLXVJOWTA-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.57
Rot. Bonds6

About ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate

ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate (PubChem CID 106948155) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate
PubChem CID106948155
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1ccc2cnccc2c1N
InChIInChI=1S/C15H19N3O2/c1-2-20-14(19)4-3-8-18-13-6-5-11-10-17-9-7-12(11)15(13)16/h5-7,9-10,18H,2-4,8,16H2,1H3
InChIKeyKOHGEZLXVJOWTA-UHFFFAOYSA-N
XLogP2.57
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate
CID 64575006
6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine
CID 106947522
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-diethylacetamide
CID 106948362
ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate
CID 106947814
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-dimethylacetamide
CID 106947627
3-[(5-aminoisoquinolin-6-yl)amino]-2,2-dimethylpropanamide
CID 106275203
6-N-[4-(dimethylamino)butyl]isoquinoline-5,6-diamine
CID 106947959
ethyl 4-(isoquinolin-5-ylmethylamino)butanoate
CID 64580463
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159
5-[(5-aminoisoquinolin-6-yl)amino]-4,4-dimethylpentan-1-ol
CID 106141358
6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine
CID 106948270
6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine
CID 106948521

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate (CID 106948155) is ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate is CCOC(=O)CCCNc1ccc2cnccc2c1N.
What is the InChIKey of ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate?
The InChIKey is KOHGEZLXVJOWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-20-14(19)4-3-8-18-13-6-5-11-10-17-9-7-12(11)15(13)16/h5-7,9-10,18H,2-4,8,16H2,1H3.
What are the key properties of ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate?
ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate has a molecular weight of 273.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate is sourced from PubChem (CID 106948155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).