ethyl 2-(4-aminoanilino)butanoate

C12H18N2O2 — CID 154214416

IUPACethyl 2-(4-aminoanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1ccc(N)cc1
InChIInChI=1S/C12H18N2O2/c1-3-11(12(15)16-4-2)14-10-7-5-9(13)6-8-10/h5-8,11,14H,3-4,13H2,1-2H3
InChIKeyDIQLUQAMOWHLPU-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.02
Rot. Bonds5

About ethyl 2-(4-aminoanilino)butanoate

ethyl 2-(4-aminoanilino)butanoate (PubChem CID 154214416) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 2-(4-aminoanilino)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-aminoanilino)butanoate
PubChem CID154214416
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 2-(4-aminoanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1ccc(N)cc1
InChIInChI=1S/C12H18N2O2/c1-3-11(12(15)16-4-2)14-10-7-5-9(13)6-8-10/h5-8,11,14H,3-4,13H2,1-2H3
InChIKeyDIQLUQAMOWHLPU-UHFFFAOYSA-N
XLogP2.02
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-bromo-4-methylanilino)butanoate
CID 64669977
ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
CID 167650197
ethyl 2-(4-bromo-3-fluoroanilino)butanoate
CID 65437331
ethyl 2-(4-fluoroanilino)-3-hydroxypropanoate
CID 104711228
methyl (2R)-2-anilinobutanoate
CID 51891380
2-(4-methoxyanilino)butanamide
CID 61005469
methyl 2-[4-(methoxycarbonylamino)anilino]butanoate
CID 115352842
2-(4-iodoanilino)butanamide
CID 62900403
ethyl 2-(3-cyanoanilino)butanoate
CID 64667136
ethyl 2-(2-chloro-4-methylanilino)butanoate
CID 64667154
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
CID 67365394
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminoanilino)butanoate?
The IUPAC name of ethyl 2-(4-aminoanilino)butanoate (CID 154214416) is ethyl 2-(4-aminoanilino)butanoate.
What is the SMILES notation for ethyl 2-(4-aminoanilino)butanoate?
The canonical SMILES for ethyl 2-(4-aminoanilino)butanoate is CCOC(=O)C(CC)Nc1ccc(N)cc1.
What is the InChIKey of ethyl 2-(4-aminoanilino)butanoate?
The InChIKey is DIQLUQAMOWHLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-11(12(15)16-4-2)14-10-7-5-9(13)6-8-10/h5-8,11,14H,3-4,13H2,1-2H3.
What are the key properties of ethyl 2-(4-aminoanilino)butanoate?
ethyl 2-(4-aminoanilino)butanoate has a molecular weight of 222.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminoanilino)butanoate is sourced from PubChem (CID 154214416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).