2-(4-cyano-N,3-dimethylanilino)butanoic acid

C13H16N2O2 — CID 81273602

IUPAC2-(4-cyano-N,3-dimethylanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H16N2O2/c1-4-12(13(16)17)15(3)11-6-5-10(8-14)9(2)7-11/h5-7,12H,4H2,1-3H3,(H,16,17)
InChIKeyIAKVBMGNWWRMPC-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.17
Rot. Bonds4

About 2-(4-cyano-N,3-dimethylanilino)butanoic acid

2-(4-cyano-N,3-dimethylanilino)butanoic acid (PubChem CID 81273602) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(4-cyano-N,3-dimethylanilino)butanoic acid.

Molecular Properties

Compound Name2-(4-cyano-N,3-dimethylanilino)butanoic acid
PubChem CID81273602
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(4-cyano-N,3-dimethylanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H16N2O2/c1-4-12(13(16)17)15(3)11-6-5-10(8-14)9(2)7-11/h5-7,12H,4H2,1-3H3,(H,16,17)
InChIKeyIAKVBMGNWWRMPC-UHFFFAOYSA-N
XLogP2.17
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid
CID 63673420
2-(3-fluoro-4-hydroxy-N-methylanilino)butanoic acid
CID 68527520
2-(4-cyano-N,3-dimethylanilino)-N,N-dimethylacetamide
CID 81282642
ethyl 2-(4-cyano-N,3-dimethylanilino)acetate
CID 81275854
3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid
CID 81274416
2-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 133150282
(4-cyano-3-methylphenyl)-phenylcarbamic acid
CID 126683768
2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 62648084
2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile
CID 81281924
ethyl 2-(4-cyano-N-methylanilino)butanoate
CID 64660938
2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]butanoic acid
CID 107542920
2-(N,2-dimethylanilino)butanoic acid
CID 133150219

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-N,3-dimethylanilino)butanoic acid?
The IUPAC name of 2-(4-cyano-N,3-dimethylanilino)butanoic acid (CID 81273602) is 2-(4-cyano-N,3-dimethylanilino)butanoic acid.
What is the SMILES notation for 2-(4-cyano-N,3-dimethylanilino)butanoic acid?
The canonical SMILES for 2-(4-cyano-N,3-dimethylanilino)butanoic acid is CCC(C(=O)O)N(C)c1ccc(C#N)c(C)c1.
What is the InChIKey of 2-(4-cyano-N,3-dimethylanilino)butanoic acid?
The InChIKey is IAKVBMGNWWRMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-12(13(16)17)15(3)11-6-5-10(8-14)9(2)7-11/h5-7,12H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-cyano-N,3-dimethylanilino)butanoic acid?
2-(4-cyano-N,3-dimethylanilino)butanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-N,3-dimethylanilino)butanoic acid is sourced from PubChem (CID 81273602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).