ethyl 4-(4-chloroanilino)butanoate

C12H16ClNO2 — CID 4140977

IUPACethyl 4-(4-chloroanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO2/c1-2-16-12(15)4-3-9-14-11-7-5-10(13)6-8-11/h5-8,14H,2-4,9H2,1H3
InChIKeyTXVBLNBZPIPGKG-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.10
Rot. Bonds6

About ethyl 4-(4-chloroanilino)butanoate

ethyl 4-(4-chloroanilino)butanoate (PubChem CID 4140977) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is ethyl 4-(4-chloroanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-chloroanilino)butanoate
PubChem CID4140977
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Nameethyl 4-(4-chloroanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO2/c1-2-16-12(15)4-3-9-14-11-7-5-10(13)6-8-11/h5-8,14H,2-4,9H2,1H3
InChIKeyTXVBLNBZPIPGKG-UHFFFAOYSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloroanilino)butanoate?
The IUPAC name of ethyl 4-(4-chloroanilino)butanoate (CID 4140977) is ethyl 4-(4-chloroanilino)butanoate.
What is the SMILES notation for ethyl 4-(4-chloroanilino)butanoate?
The canonical SMILES for ethyl 4-(4-chloroanilino)butanoate is CCOC(=O)CCCNc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chloroanilino)butanoate?
The InChIKey is TXVBLNBZPIPGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-2-16-12(15)4-3-9-14-11-7-5-10(13)6-8-11/h5-8,14H,2-4,9H2,1H3.
What are the key properties of ethyl 4-(4-chloroanilino)butanoate?
ethyl 4-(4-chloroanilino)butanoate has a molecular weight of 241.72 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloroanilino)butanoate is sourced from PubChem (CID 4140977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).