2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid

C23H23NO2 — CID 68957315

IUPAC2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid
SMILESCc1ccc(Nc2cc(CCc3ccccc3)ccc2C(=O)O)c(C)c1
InChIInChI=1S/C23H23NO2/c1-16-8-13-21(17(2)14-16)24-22-15-19(11-12-20(22)23(25)26)10-9-18-6-4-3-5-7-18/h3-8,11-15,24H,9-10H2,1-2H3,(H,25,26)
InChIKeyAEYMXXUYAMYIOF-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.53
Rot. Bonds6

About 2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid

2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid (PubChem CID 68957315) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid
PubChem CID68957315
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid
SMILESCc1ccc(Nc2cc(CCc3ccccc3)ccc2C(=O)O)c(C)c1
InChIInChI=1S/C23H23NO2/c1-16-8-13-21(17(2)14-16)24-22-15-19(11-12-20(22)23(25)26)10-9-18-6-4-3-5-7-18/h3-8,11-15,24H,9-10H2,1-2H3,(H,25,26)
InChIKeyAEYMXXUYAMYIOF-UHFFFAOYSA-N
XLogP5.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
CID 68963998
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
2-[(3,4-dimethylbenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67342308
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362
3-(2,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542063
N-[6-(2,4-dimethylanilino)-3-pyridinyl]-3-phenylpropanamide
CID 113016782
2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide
CID 160840316

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid?
The IUPAC name of 2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid (CID 68957315) is 2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid.
What is the SMILES notation for 2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid?
The canonical SMILES for 2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid is Cc1ccc(Nc2cc(CCc3ccccc3)ccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid?
The InChIKey is AEYMXXUYAMYIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-16-8-13-21(17(2)14-16)24-22-15-19(11-12-20(22)23(25)26)10-9-18-6-4-3-5-7-18/h3-8,11-15,24H,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid?
2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid has a molecular weight of 345.44 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid is sourced from PubChem (CID 68957315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).