4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid

C13H16N2O3 — CID 103153828

IUPAC4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid
SMILESCOC(CNc1cc(C)ccc1C#N)CC(=O)O
InChIInChI=1S/C13H16N2O3/c1-9-3-4-10(7-14)12(5-9)15-8-11(18-2)6-13(16)17/h3-5,11,15H,6,8H2,1-2H3,(H,16,17)
InChIKeyGCANJMLPIZPULC-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.77
Rot. Bonds6

About 4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid

4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid (PubChem CID 103153828) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid
PubChem CID103153828
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid
SMILESCOC(CNc1cc(C)ccc1C#N)CC(=O)O
InChIInChI=1S/C13H16N2O3/c1-9-3-4-10(7-14)12(5-9)15-8-11(18-2)6-13(16)17/h3-5,11,15H,6,8H2,1-2H3,(H,16,17)
InChIKeyGCANJMLPIZPULC-UHFFFAOYSA-N
XLogP1.77
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid
CID 103153739
4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid
CID 106831575
4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid
CID 103153690
2-(2-aminobutylamino)-4-methylbenzonitrile
CID 63731405
3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
CID 81299735
2-(2-cyano-5-methylanilino)-N-propylpropanamide
CID 62307791
4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid
CID 107543201
4-methyl-2-(prop-2-ynylamino)benzonitrile
CID 62307299
methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate
CID 62309140
3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid
CID 65266094
2-(2-cyano-5-methylanilino)-N-ethylpropanamide
CID 62307281
2-[[2-(methoxymethyl)phenyl]methylamino]-4-methylbenzonitrile
CID 62306735

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid?
The IUPAC name of 4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid (CID 103153828) is 4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid.
What is the SMILES notation for 4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid?
The canonical SMILES for 4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid is COC(CNc1cc(C)ccc1C#N)CC(=O)O.
What is the InChIKey of 4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid?
The InChIKey is GCANJMLPIZPULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-3-4-10(7-14)12(5-9)15-8-11(18-2)6-13(16)17/h3-5,11,15H,6,8H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid?
4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid is sourced from PubChem (CID 103153828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).