2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid

C19H23NO2 — CID 82141310

IUPAC2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid
SMILESCc1ccc(C)c(CC(C(=O)O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C19H23NO2/c1-13-5-6-14(2)16(11-13)12-18(19(21)22)15-7-9-17(10-8-15)20(3)4/h5-11,18H,12H2,1-4H3,(H,21,22)
InChIKeyDLYNKFIXIVDCBC-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.78
Rot. Bonds5

About 2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid

2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid (PubChem CID 82141310) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid
PubChem CID82141310
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid
SMILESCc1ccc(C)c(CC(C(=O)O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C19H23NO2/c1-13-5-6-14(2)16(11-13)12-18(19(21)22)15-7-9-17(10-8-15)20(3)4/h5-11,18H,12H2,1-4H3,(H,21,22)
InChIKeyDLYNKFIXIVDCBC-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249
2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid
CID 58915416
2-(2-chlorophenyl)-3-(2,5-dimethylphenyl)propanoic acid
CID 79439737
5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid
CID 82140513
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
3-(2,4-dichlorophenyl)-2-(4-methylphenyl)propanoic acid
CID 79436659
2-(2,5-dimethylphenyl)-1-(4-methylphenyl)ethanol
CID 61481687
2-(2,5-dimethylphenyl)-N-(4-hydroxyphenyl)-N-methylacetamide
CID 62539015
2-(4-tert-butylphenyl)-3-[3-(dimethylamino)phenyl]propanoic acid
CID 82141169
3-(5-fluoro-2-methylphenyl)-2-(3-fluorophenyl)propanoic acid
CID 105372523
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,5-dimethylphenyl)propanoic acid
CID 100554998

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid (CID 82141310) is 2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid is Cc1ccc(C)c(CC(C(=O)O)c2ccc(N(C)C)cc2)c1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid?
The InChIKey is DLYNKFIXIVDCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-13-5-6-14(2)16(11-13)12-18(19(21)22)15-7-9-17(10-8-15)20(3)4/h5-11,18H,12H2,1-4H3,(H,21,22).
What are the key properties of 2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid?
2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid has a molecular weight of 297.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 82141310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).