ethyl 2-(4-aminophenyl)butanoate

C12H17NO2 — CID 12692883

IUPACethyl 2-(4-aminophenyl)butanoate
SMILESCCOC(=O)C(CC)c1ccc(N)cc1
InChIInChI=1S/C12H17NO2/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4,13H2,1-2H3
InChIKeyOXUCBZMQKBXZIC-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.33
Rot. Bonds4

About ethyl 2-(4-aminophenyl)butanoate

ethyl 2-(4-aminophenyl)butanoate (PubChem CID 12692883) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 2-(4-aminophenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-aminophenyl)butanoate
PubChem CID12692883
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 2-(4-aminophenyl)butanoate
SMILESCCOC(=O)C(CC)c1ccc(N)cc1
InChIInChI=1S/C12H17NO2/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4,13H2,1-2H3
InChIKeyOXUCBZMQKBXZIC-UHFFFAOYSA-N
XLogP2.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminophenyl)butanoate?
The IUPAC name of ethyl 2-(4-aminophenyl)butanoate (CID 12692883) is ethyl 2-(4-aminophenyl)butanoate.
What is the SMILES notation for ethyl 2-(4-aminophenyl)butanoate?
The canonical SMILES for ethyl 2-(4-aminophenyl)butanoate is CCOC(=O)C(CC)c1ccc(N)cc1.
What is the InChIKey of ethyl 2-(4-aminophenyl)butanoate?
The InChIKey is OXUCBZMQKBXZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4,13H2,1-2H3.
What are the key properties of ethyl 2-(4-aminophenyl)butanoate?
ethyl 2-(4-aminophenyl)butanoate has a molecular weight of 207.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminophenyl)butanoate is sourced from PubChem (CID 12692883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).