4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid

C16H22N2O3 — CID 22228170

IUPAC4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid
SMILESCC(C)(C)COc1ccc(NCCCC(=O)O)cc1C#N
InChIInChI=1S/C16H22N2O3/c1-16(2,3)11-21-14-7-6-13(9-12(14)10-17)18-8-4-5-15(19)20/h6-7,9,18H,4-5,8,11H2,1-3H3,(H,19,20)
InChIKeyYTCITURWNUIKNN-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.26
Rot. Bonds7

About 4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid

4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid (PubChem CID 22228170) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid
PubChem CID22228170
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid
SMILESCC(C)(C)COc1ccc(NCCCC(=O)O)cc1C#N
InChIInChI=1S/C16H22N2O3/c1-16(2,3)11-21-14-7-6-13(9-12(14)10-17)18-8-4-5-15(19)20/h6-7,9,18H,4-5,8,11H2,1-3H3,(H,19,20)
InChIKeyYTCITURWNUIKNN-UHFFFAOYSA-N
XLogP3.26
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate
CID 21018334
4-(3,4-dicyanoanilino)-N-methylbutanamide
CID 114001752
4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid
CID 107792046
6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid
CID 81274513
2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide
CID 51088495
4-(3-ethyl-4-methoxyanilino)butanoic acid
CID 115218434
methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate
CID 153234423
3-(3,4-dicyanoanilino)propanamide
CID 107789225
4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile
CID 114001772
4-(4-methoxy-3-propan-2-ylanilino)butanoic acid
CID 115218421
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide
CID 154529689

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid?
The IUPAC name of 4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid (CID 22228170) is 4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid.
What is the SMILES notation for 4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid?
The canonical SMILES for 4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid is CC(C)(C)COc1ccc(NCCCC(=O)O)cc1C#N.
What is the InChIKey of 4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid?
The InChIKey is YTCITURWNUIKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)11-21-14-7-6-13(9-12(14)10-17)18-8-4-5-15(19)20/h6-7,9,18H,4-5,8,11H2,1-3H3,(H,19,20).
What are the key properties of 4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid?
4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid is sourced from PubChem (CID 22228170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).