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

C21H27NO2 — CID 82141249

IUPAC2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccc(CC(C(=O)O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27NO2/c1-21(2,3)17-10-8-16(9-11-17)19(20(23)24)14-15-6-12-18(13-7-15)22(4)5/h6-13,19H,14H2,1-5H3,(H,23,24)
InChIKeyNQXDKDNUFRJYOA-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.46
Rot. Bonds5

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

2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid (PubChem CID 82141249) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
PubChem CID82141249
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccc(CC(C(=O)O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27NO2/c1-21(2,3)17-10-8-16(9-11-17)19(20(23)24)14-15-6-12-18(13-7-15)22(4)5/h6-13,19H,14H2,1-5H3,(H,23,24)
InChIKeyNQXDKDNUFRJYOA-UHFFFAOYSA-N
XLogP4.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-tert-butylphenyl)-3-[3-(dimethylamino)phenyl]propanoic acid
CID 82141169
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid
CID 67490583
3-[4-(dimethylamino)phenyl]-2-(3-hydroxyphenyl)propanoic acid
CID 83955823
5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid
CID 82140513
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645
2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid
CID 82141310
(2R)-2-(4-tert-butylphenyl)-3-hydroxypropanoic acid
CID 129412348
2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one
CID 82184945
2-(4-tert-butylphenyl)-5-oxohexanoic acid
CID 70455282

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid (CID 82141249) is 2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid is CN(C)c1ccc(CC(C(=O)O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid?
The InChIKey is NQXDKDNUFRJYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-21(2,3)17-10-8-16(9-11-17)19(20(23)24)14-15-6-12-18(13-7-15)22(4)5/h6-13,19H,14H2,1-5H3,(H,23,24).
What are the key properties of 2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid?
2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid has a molecular weight of 325.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid is sourced from PubChem (CID 82141249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).