ethyl 4-(3-chloro-2-methylanilino)butanoate

C13H18ClNO2 — CID 58009500

IUPACethyl 4-(3-chloro-2-methylanilino)butanoate
SMILESCCOC(=O)CCCNc1cccc(Cl)c1C
InChIInChI=1S/C13H18ClNO2/c1-3-17-13(16)8-5-9-15-12-7-4-6-11(14)10(12)2/h4,6-7,15H,3,5,8-9H2,1-2H3
InChIKeyKOPORHCAUQRWCV-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.40
Rot. Bonds6

About ethyl 4-(3-chloro-2-methylanilino)butanoate

ethyl 4-(3-chloro-2-methylanilino)butanoate (PubChem CID 58009500) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is ethyl 4-(3-chloro-2-methylanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-2-methylanilino)butanoate
PubChem CID58009500
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Nameethyl 4-(3-chloro-2-methylanilino)butanoate
SMILESCCOC(=O)CCCNc1cccc(Cl)c1C
InChIInChI=1S/C13H18ClNO2/c1-3-17-13(16)8-5-9-15-12-7-4-6-11(14)10(12)2/h4,6-7,15H,3,5,8-9H2,1-2H3
InChIKeyKOPORHCAUQRWCV-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.40
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-(3-chloro-2-methylanilino)butanoate?
The IUPAC name of ethyl 4-(3-chloro-2-methylanilino)butanoate (CID 58009500) is ethyl 4-(3-chloro-2-methylanilino)butanoate.
What is the SMILES notation for ethyl 4-(3-chloro-2-methylanilino)butanoate?
The canonical SMILES for ethyl 4-(3-chloro-2-methylanilino)butanoate is CCOC(=O)CCCNc1cccc(Cl)c1C.
What is the InChIKey of ethyl 4-(3-chloro-2-methylanilino)butanoate?
The InChIKey is KOPORHCAUQRWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-17-13(16)8-5-9-15-12-7-4-6-11(14)10(12)2/h4,6-7,15H,3,5,8-9H2,1-2H3.
What are the key properties of ethyl 4-(3-chloro-2-methylanilino)butanoate?
ethyl 4-(3-chloro-2-methylanilino)butanoate has a molecular weight of 255.75 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-2-methylanilino)butanoate is sourced from PubChem (CID 58009500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).