3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid

C18H21NO2 — CID 43321862

IUPAC3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid
SMILESCc1cc(C)c(C(C)Nc2cccc(C(=O)O)c2)c(C)c1
InChIInChI=1S/C18H21NO2/c1-11-8-12(2)17(13(3)9-11)14(4)19-16-7-5-6-15(10-16)18(20)21/h5-10,14,19H,1-4H3,(H,20,21)
InChIKeyBRDMDWAXTQPTGH-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.48
Rot. Bonds4

About 3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid

3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid (PubChem CID 43321862) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid
PubChem CID43321862
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid
SMILESCc1cc(C)c(C(C)Nc2cccc(C(=O)O)c2)c(C)c1
InChIInChI=1S/C18H21NO2/c1-11-8-12(2)17(13(3)9-11)14(4)19-16-7-5-6-15(10-16)18(20)21/h5-10,14,19H,1-4H3,(H,20,21)
InChIKeyBRDMDWAXTQPTGH-UHFFFAOYSA-N
XLogP4.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 43139392
3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid
CID 43545183
N-[4-[1-(2,4,6-trimethylphenyl)ethylamino]phenyl]acetamide
CID 43824765
3-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43321836
3-(but-3-yn-2-ylamino)benzoic acid
CID 102823454
3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid
CID 175811829
3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 102822486
2,6-dichloro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 65469512
2-anilino-2-(2,4,6-trimethylphenyl)acetic acid
CID 60992437
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-(hex-4-yn-2-ylamino)benzoic acid
CID 57082596
4-chloro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 43103984

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid?
The IUPAC name of 3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid (CID 43321862) is 3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid?
The canonical SMILES for 3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid is Cc1cc(C)c(C(C)Nc2cccc(C(=O)O)c2)c(C)c1.
What is the InChIKey of 3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid?
The InChIKey is BRDMDWAXTQPTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11-8-12(2)17(13(3)9-11)14(4)19-16-7-5-6-15(10-16)18(20)21/h5-10,14,19H,1-4H3,(H,20,21).
What are the key properties of 3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid?
3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid has a molecular weight of 283.37 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43321862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).