4-(4-aminophenyl)-4-cyanohexanoic acid

C13H16N2O2 — CID 22921469

IUPAC4-(4-aminophenyl)-4-cyanohexanoic acid
SMILESCCC(C#N)(CCC(=O)O)c1ccc(N)cc1
InChIInChI=1S/C13H16N2O2/c1-2-13(9-14,8-7-12(16)17)10-3-5-11(15)6-4-10/h3-6H,2,7-8,15H2,1H3,(H,16,17)
InChIKeyVWTSWCQILBKZFK-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.30
Rot. Bonds5

About 4-(4-aminophenyl)-4-cyanohexanoic acid

4-(4-aminophenyl)-4-cyanohexanoic acid (PubChem CID 22921469) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-(4-aminophenyl)-4-cyanohexanoic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)-4-cyanohexanoic acid
PubChem CID22921469
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-(4-aminophenyl)-4-cyanohexanoic acid
SMILESCCC(C#N)(CCC(=O)O)c1ccc(N)cc1
InChIInChI=1S/C13H16N2O2/c1-2-13(9-14,8-7-12(16)17)10-3-5-11(15)6-4-10/h3-6H,2,7-8,15H2,1H3,(H,16,17)
InChIKeyVWTSWCQILBKZFK-UHFFFAOYSA-N
XLogP2.30
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-cyano-4-phenylheptanoic acid
CID 13260830
4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid
CID 70548367
3-amino-3-(4-aminophenyl)pentanoic acid
CID 57255399
methyl 4-(3-cyanopentan-3-yl)benzoate
CID 67150320
4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid
CID 70511809
2-ethyl-2-(4-propan-2-ylphenyl)butanenitrile
CID 55026495
2-(4-aminophenyl)-2-methylbutanoic acid
CID 67863083
4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid
CID 18759266
(4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid
CID 101140343
4-cyano-4-hydroxyhexanoic acid
CID 175365239
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
5-(2-aminoethylamino)-2-ethyl-2-phenylpentanenitrile
CID 18789771

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-4-cyanohexanoic acid?
The IUPAC name of 4-(4-aminophenyl)-4-cyanohexanoic acid (CID 22921469) is 4-(4-aminophenyl)-4-cyanohexanoic acid.
What is the SMILES notation for 4-(4-aminophenyl)-4-cyanohexanoic acid?
The canonical SMILES for 4-(4-aminophenyl)-4-cyanohexanoic acid is CCC(C#N)(CCC(=O)O)c1ccc(N)cc1.
What is the InChIKey of 4-(4-aminophenyl)-4-cyanohexanoic acid?
The InChIKey is VWTSWCQILBKZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-13(9-14,8-7-12(16)17)10-3-5-11(15)6-4-10/h3-6H,2,7-8,15H2,1H3,(H,16,17).
What are the key properties of 4-(4-aminophenyl)-4-cyanohexanoic acid?
4-(4-aminophenyl)-4-cyanohexanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-4-cyanohexanoic acid is sourced from PubChem (CID 22921469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).