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

C12H17ClN2O2 — CID 64575580

IUPACethyl 4-(2-amino-4-chloroanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc(Cl)cc1N
InChIInChI=1S/C12H17ClN2O2/c1-2-17-12(16)4-3-7-15-11-6-5-9(13)8-10(11)14/h5-6,8,15H,2-4,7,14H2,1H3
InChIKeyFZTWQTKFRYPGEL-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.68
Rot. Bonds6

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

ethyl 4-(2-amino-4-chloroanilino)butanoate (PubChem CID 64575580) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is ethyl 4-(2-amino-4-chloroanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-4-chloroanilino)butanoate
PubChem CID64575580
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Nameethyl 4-(2-amino-4-chloroanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc(Cl)cc1N
InChIInChI=1S/C12H17ClN2O2/c1-2-17-12(16)4-3-7-15-11-6-5-9(13)8-10(11)14/h5-6,8,15H,2-4,7,14H2,1H3
InChIKeyFZTWQTKFRYPGEL-UHFFFAOYSA-N
XLogP2.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyanoanilino)butanoate
CID 64577491
ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate
CID 103590466
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159
4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine
CID 28904711
ethyl 3-(4-chloro-2-iodoanilino)propanoate
CID 107634917
ethyl 3-(5-chloro-2-fluoroanilino)propanoate
CID 43438452
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate
CID 43618357
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
ethyl 4-(6-amino-2,3-difluoroanilino)butanoate
CID 64576159
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
5-(2-amino-4-chloroanilino)pentan-1-ol
CID 107316433

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-4-chloroanilino)butanoate?
The IUPAC name of ethyl 4-(2-amino-4-chloroanilino)butanoate (CID 64575580) is ethyl 4-(2-amino-4-chloroanilino)butanoate.
What is the SMILES notation for ethyl 4-(2-amino-4-chloroanilino)butanoate?
The canonical SMILES for ethyl 4-(2-amino-4-chloroanilino)butanoate is CCOC(=O)CCCNc1ccc(Cl)cc1N.
What is the InChIKey of ethyl 4-(2-amino-4-chloroanilino)butanoate?
The InChIKey is FZTWQTKFRYPGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-2-17-12(16)4-3-7-15-11-6-5-9(13)8-10(11)14/h5-6,8,15H,2-4,7,14H2,1H3.
What are the key properties of ethyl 4-(2-amino-4-chloroanilino)butanoate?
ethyl 4-(2-amino-4-chloroanilino)butanoate has a molecular weight of 256.73 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-4-chloroanilino)butanoate is sourced from PubChem (CID 64575580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).