ethyl 4-(2-amino-4-cyanoanilino)butanoate

C13H17N3O2 — CID 64577491

IUPACethyl 4-(2-amino-4-cyanoanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc(C#N)cc1N
InChIInChI=1S/C13H17N3O2/c1-2-18-13(17)4-3-7-16-12-6-5-10(9-14)8-11(12)15/h5-6,8,16H,2-4,7,15H2,1H3
InChIKeyUZNGDMDUGYFRCA-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.90
Rot. Bonds6

About ethyl 4-(2-amino-4-cyanoanilino)butanoate

ethyl 4-(2-amino-4-cyanoanilino)butanoate (PubChem CID 64577491) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is ethyl 4-(2-amino-4-cyanoanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-4-cyanoanilino)butanoate
PubChem CID64577491
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameethyl 4-(2-amino-4-cyanoanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc(C#N)cc1N
InChIInChI=1S/C13H17N3O2/c1-2-18-13(17)4-3-7-16-12-6-5-10(9-14)8-11(12)15/h5-6,8,16H,2-4,7,15H2,1H3
InChIKeyUZNGDMDUGYFRCA-UHFFFAOYSA-N
XLogP1.90
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.90
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'}

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Related Compounds

ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
5-(2-amino-4-cyanoanilino)pentanamide
CID 106234043
3-amino-4-(3-methoxypropylamino)benzonitrile
CID 43518151
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159
ethyl 4-(3-cyano-5-fluoroanilino)butanoate
CID 102816596
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate
CID 103590466
ethyl 4-[2-(4-cyanophenoxy)ethylamino]butanoate
CID 60687882
ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate
CID 63118915
ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate
CID 107791384
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-4-cyanoanilino)butanoate?
The IUPAC name of ethyl 4-(2-amino-4-cyanoanilino)butanoate (CID 64577491) is ethyl 4-(2-amino-4-cyanoanilino)butanoate.
What is the SMILES notation for ethyl 4-(2-amino-4-cyanoanilino)butanoate?
The canonical SMILES for ethyl 4-(2-amino-4-cyanoanilino)butanoate is CCOC(=O)CCCNc1ccc(C#N)cc1N.
What is the InChIKey of ethyl 4-(2-amino-4-cyanoanilino)butanoate?
The InChIKey is UZNGDMDUGYFRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-18-13(17)4-3-7-16-12-6-5-10(9-14)8-11(12)15/h5-6,8,16H,2-4,7,15H2,1H3.
What are the key properties of ethyl 4-(2-amino-4-cyanoanilino)butanoate?
ethyl 4-(2-amino-4-cyanoanilino)butanoate has a molecular weight of 247.30 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-4-cyanoanilino)butanoate is sourced from PubChem (CID 64577491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).