methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate

C13H15ClN2O2 — CID 62493721

IUPACmethyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate
SMILESCOC(=O)CCCN(C)c1ccc(Cl)cc1C#N
InChIInChI=1S/C13H15ClN2O2/c1-16(7-3-4-13(17)18-2)12-6-5-11(14)8-10(12)9-15/h5-6,8H,3-4,7H2,1-2H3
InChIKeyRMNDJVHOSXRECL-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.60
Rot. Bonds5

About methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate

methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate (PubChem CID 62493721) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate
PubChem CID62493721
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Namemethyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate
SMILESCOC(=O)CCCN(C)c1ccc(Cl)cc1C#N
InChIInChI=1S/C13H15ClN2O2/c1-16(7-3-4-13(17)18-2)12-6-5-11(14)8-10(12)9-15/h5-6,8H,3-4,7H2,1-2H3
InChIKeyRMNDJVHOSXRECL-UHFFFAOYSA-N
XLogP2.60
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate?
The IUPAC name of methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate (CID 62493721) is methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate.
What is the SMILES notation for methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate?
The canonical SMILES for methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate is COC(=O)CCCN(C)c1ccc(Cl)cc1C#N.
What is the InChIKey of methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate?
The InChIKey is RMNDJVHOSXRECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-16(7-3-4-13(17)18-2)12-6-5-11(14)8-10(12)9-15/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate?
methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate has a molecular weight of 266.73 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-cyano-N-methylanilino)butanoate is sourced from PubChem (CID 62493721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).