methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate

C13H15ClN2O2 — CID 69104022

IUPACmethyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate
SMILESCOC(=O)CCCN(C)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H15ClN2O2/c1-16(7-3-4-13(17)18-2)12-8-10(9-15)5-6-11(12)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBFOLGUQZQXMPML-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.60
Rot. Bonds5

About methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate

methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate (PubChem CID 69104022) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate
PubChem CID69104022
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Namemethyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate
SMILESCOC(=O)CCCN(C)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H15ClN2O2/c1-16(7-3-4-13(17)18-2)12-8-10(9-15)5-6-11(12)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBFOLGUQZQXMPML-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

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Related Compounds

methyl 4-(5-chloro-2-fluoro-N-methylanilino)butanoate
CID 115233388
methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate
CID 103989148
methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate
CID 63092627
methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate
CID 63087641
methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
CID 80704406
methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate
CID 174575755
4-[3-aminopropyl(methyl)amino]-3-chlorobenzonitrile
CID 115319353
4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile
CID 113372787
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate
CID 82801369
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate?
The IUPAC name of methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate (CID 69104022) is methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate.
What is the SMILES notation for methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate?
The canonical SMILES for methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate is COC(=O)CCCN(C)c1cc(C#N)ccc1Cl.
What is the InChIKey of methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate?
The InChIKey is BFOLGUQZQXMPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-16(7-3-4-13(17)18-2)12-8-10(9-15)5-6-11(12)14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate?
methyl 4-(2-chloro-5-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-(2-chloro-5-cyano-N-methylanilino)butanoate is sourced from PubChem (CID 69104022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).