3-[(2,4,5-trimethylanilino)methyl]benzoic acid

C17H19NO2 — CID 115221774

IUPAC3-[(2,4,5-trimethylanilino)methyl]benzoic acid
SMILESCc1cc(C)c(NCc2cccc(C(=O)O)c2)cc1C
InChIInChI=1S/C17H19NO2/c1-11-7-13(3)16(8-12(11)2)18-10-14-5-4-6-15(9-14)17(19)20/h4-9,18H,10H2,1-3H3,(H,19,20)
InChIKeyOWGKWAXFHAPCGO-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.92
Rot. Bonds4

About 3-[(2,4,5-trimethylanilino)methyl]benzoic acid

3-[(2,4,5-trimethylanilino)methyl]benzoic acid (PubChem CID 115221774) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[(2,4,5-trimethylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,4,5-trimethylanilino)methyl]benzoic acid
PubChem CID115221774
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-[(2,4,5-trimethylanilino)methyl]benzoic acid
SMILESCc1cc(C)c(NCc2cccc(C(=O)O)c2)cc1C
InChIInChI=1S/C17H19NO2/c1-11-7-13(3)16(8-12(11)2)18-10-14-5-4-6-15(9-14)17(19)20/h4-9,18H,10H2,1-3H3,(H,19,20)
InChIKeyOWGKWAXFHAPCGO-UHFFFAOYSA-N
XLogP3.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
benzoic acid;N-benzyl-2,3-dimethylaniline
CID 175448548
3-[(2,4-dimethylanilino)methyl]benzamide
CID 28564440
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid
CID 84554573
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,5-trimethylanilino)methyl]benzoic acid?
The IUPAC name of 3-[(2,4,5-trimethylanilino)methyl]benzoic acid (CID 115221774) is 3-[(2,4,5-trimethylanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2,4,5-trimethylanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(2,4,5-trimethylanilino)methyl]benzoic acid is Cc1cc(C)c(NCc2cccc(C(=O)O)c2)cc1C.
What is the InChIKey of 3-[(2,4,5-trimethylanilino)methyl]benzoic acid?
The InChIKey is OWGKWAXFHAPCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-7-13(3)16(8-12(11)2)18-10-14-5-4-6-15(9-14)17(19)20/h4-9,18H,10H2,1-3H3,(H,19,20).
What are the key properties of 3-[(2,4,5-trimethylanilino)methyl]benzoic acid?
3-[(2,4,5-trimethylanilino)methyl]benzoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,5-trimethylanilino)methyl]benzoic acid is sourced from PubChem (CID 115221774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).