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

C13H18ClNO2 — CID 64667154

IUPACethyl 2-(2-chloro-4-methylanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1ccc(C)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-4-11(13(16)17-5-2)15-12-7-6-9(3)8-10(12)14/h6-8,11,15H,4-5H2,1-3H3
InChIKeyZXAFRGNWJKXBEB-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.40
Rot. Bonds5

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

ethyl 2-(2-chloro-4-methylanilino)butanoate (PubChem CID 64667154) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-methylanilino)butanoate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-methylanilino)butanoate
PubChem CID64667154
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Nameethyl 2-(2-chloro-4-methylanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1ccc(C)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-4-11(13(16)17-5-2)15-12-7-6-9(3)8-10(12)14/h6-8,11,15H,4-5H2,1-3H3
InChIKeyZXAFRGNWJKXBEB-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382
ethyl 2-(4-chloro-2-iodoanilino)butanoate
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ethyl 2-(2,3-dichloroanilino)butanoate
CID 64667551
ethyl 2-[2-[2-(2-amino-5-methylphenoxy)ethoxy]-4-methylanilino]butanoate
CID 10452747
2-chloro-4-methyl-N-pentan-3-ylaniline
CID 28967739
N-butan-2-yl-2-chloro-4-methylaniline
CID 43122565
ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate
CID 64668147
N-(2-chloro-4-methylphenyl)-2-methylpentanamide
CID 67710308
methyl 3-(2-chloro-4-methylanilino)butanoate
CID 43536831
2-(2-chloro-4-cyanoanilino)butanamide
CID 107807872
diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274
ethyl 2-(4-aminoanilino)butanoate
CID 154214416

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-methylanilino)butanoate?
The IUPAC name of ethyl 2-(2-chloro-4-methylanilino)butanoate (CID 64667154) is ethyl 2-(2-chloro-4-methylanilino)butanoate.
What is the SMILES notation for ethyl 2-(2-chloro-4-methylanilino)butanoate?
The canonical SMILES for ethyl 2-(2-chloro-4-methylanilino)butanoate is CCOC(=O)C(CC)Nc1ccc(C)cc1Cl.
What is the InChIKey of ethyl 2-(2-chloro-4-methylanilino)butanoate?
The InChIKey is ZXAFRGNWJKXBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-11(13(16)17-5-2)15-12-7-6-9(3)8-10(12)14/h6-8,11,15H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2-chloro-4-methylanilino)butanoate?
ethyl 2-(2-chloro-4-methylanilino)butanoate has a molecular weight of 255.74 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-methylanilino)butanoate is sourced from PubChem (CID 64667154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).