3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid

C18H18N2O2 — CID 82141019

IUPAC3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccc(C(Cc2ccc(C#N)cc2)C(=O)O)cc1
InChIInChI=1S/C18H18N2O2/c1-20(2)16-9-7-15(8-10-16)17(18(21)22)11-13-3-5-14(12-19)6-4-13/h3-10,17H,11H2,1-2H3,(H,21,22)
InChIKeyATJDFFVGUVFDEP-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.04
Rot. Bonds5

About 3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid

3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid (PubChem CID 82141019) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
PubChem CID82141019
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccc(C(Cc2ccc(C#N)cc2)C(=O)O)cc1
InChIInChI=1S/C18H18N2O2/c1-20(2)16-9-7-15(8-10-16)17(18(21)22)11-13-3-5-14(12-19)6-4-13/h3-10,17H,11H2,1-2H3,(H,21,22)
InChIKeyATJDFFVGUVFDEP-UHFFFAOYSA-N
XLogP3.04
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141009
2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249
5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid
CID 82140513
3-[4-(dimethylamino)phenyl]-2-(3-hydroxyphenyl)propanoic acid
CID 83955823
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978
(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid
CID 21338609
2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645
2-cyano-3-(4-cyanophenyl)propanoic acid
CID 91646199
4-[3-[4-(dimethylamino)phenyl]propyl]benzonitrile
CID 71380052
2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid
CID 58915416
2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid
CID 82141310
2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
CID 175737295

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid?
The IUPAC name of 3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid (CID 82141019) is 3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid?
The canonical SMILES for 3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid is CN(C)c1ccc(C(Cc2ccc(C#N)cc2)C(=O)O)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid?
The InChIKey is ATJDFFVGUVFDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-20(2)16-9-7-15(8-10-16)17(18(21)22)11-13-3-5-14(12-19)6-4-13/h3-10,17H,11H2,1-2H3,(H,21,22).
What are the key properties of 3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid?
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid is sourced from PubChem (CID 82141019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).