3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid

C22H20ClNO2 — CID 22269699

IUPAC3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
SMILESCc1ccc(CCc2ccc(Nc3cccc(C(=O)O)c3)cc2)cc1Cl
InChIInChI=1S/C22H20ClNO2/c1-15-5-6-17(13-21(15)23)8-7-16-9-11-19(12-10-16)24-20-4-2-3-18(14-20)22(25)26/h2-6,9-14,24H,7-8H2,1H3,(H,25,26)
InChIKeyGOOYNVGPUZEJGI-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.88
Rot. Bonds6

About 3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid

3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid (PubChem CID 22269699) has the molecular formula C22H20ClNO2 and a molecular weight of 365.86 g/mol. Its IUPAC name is 3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid.

Molecular Properties

Compound Name3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
PubChem CID22269699
Molecular FormulaC22H20ClNO2
Molecular Weight365.86 g/mol
Exact Mass365.12
IUPAC Name3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
SMILESCc1ccc(CCc2ccc(Nc3cccc(C(=O)O)c3)cc2)cc1Cl
InChIInChI=1S/C22H20ClNO2/c1-15-5-6-17(13-21(15)23)8-7-16-9-11-19(12-10-16)24-20-4-2-3-18(14-20)22(25)26/h2-6,9-14,24H,7-8H2,1H3,(H,25,26)
InChIKeyGOOYNVGPUZEJGI-UHFFFAOYSA-N
XLogP5.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
3-(4-acetylanilino)benzoic acid
CID 11184397
3-[2-(4-chlorophenyl)ethylamino]benzoic acid
CID 82538719
3-(3-chloro-4-fluoroanilino)benzoic acid
CID 82536192
3-(2,6-dichloroanilino)benzoic acid
CID 56930861
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid
CID 141034567
3-(4-methylsulfonylanilino)benzoic acid
CID 43453294
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28670400
3-[(3-chloro-4-methylphenyl)methylamino]-N-ethylbenzamide
CID 106816302
3-(2-phenylethylamino)benzoic acid
CID 43139401
5-(3-acetylanilino)-2-methylbenzoic acid
CID 155290240

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid?
The IUPAC name of 3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid (CID 22269699) is 3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid.
What is the SMILES notation for 3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid?
The canonical SMILES for 3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid is Cc1ccc(CCc2ccc(Nc3cccc(C(=O)O)c3)cc2)cc1Cl.
What is the InChIKey of 3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid?
The InChIKey is GOOYNVGPUZEJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO2/c1-15-5-6-17(13-21(15)23)8-7-16-9-11-19(12-10-16)24-20-4-2-3-18(14-20)22(25)26/h2-6,9-14,24H,7-8H2,1H3,(H,25,26).
What are the key properties of 3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid?
3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid has a molecular weight of 365.86 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid is sourced from PubChem (CID 22269699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).