2-(N-benzyl-2,3-dimethylanilino)benzoic acid

C22H21NO2 — CID 163729713

IUPAC2-(N-benzyl-2,3-dimethylanilino)benzoic acid
SMILESCc1cccc(N(Cc2ccccc2)c2ccccc2C(=O)O)c1C
InChIInChI=1S/C22H21NO2/c1-16-9-8-14-20(17(16)2)23(15-18-10-4-3-5-11-18)21-13-7-6-12-19(21)22(24)25/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyKYODRTVZHBXFPV-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.34
Rot. Bonds5

About 2-(N-benzyl-2,3-dimethylanilino)benzoic acid

2-(N-benzyl-2,3-dimethylanilino)benzoic acid (PubChem CID 163729713) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(N-benzyl-2,3-dimethylanilino)benzoic acid.

Molecular Properties

Compound Name2-(N-benzyl-2,3-dimethylanilino)benzoic acid
PubChem CID163729713
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name2-(N-benzyl-2,3-dimethylanilino)benzoic acid
SMILESCc1cccc(N(Cc2ccccc2)c2ccccc2C(=O)O)c1C
InChIInChI=1S/C22H21NO2/c1-16-9-8-14-20(17(16)2)23(15-18-10-4-3-5-11-18)21-13-7-6-12-19(21)22(24)25/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyKYODRTVZHBXFPV-UHFFFAOYSA-N
XLogP5.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-(2,3-dimethylphenyl)acetamide
CID 71247731
[3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid
CID 174980910
2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid
CID 173215689
5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid
CID 155682286
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-(2-phenylethyl)benzamide
CID 19210212
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine
CID 174756588
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3-phenylpropanamide
CID 19210498
2-(N-ethyl-2-methylanilino)-3-fluorobenzoic acid
CID 63537295
N,N-dimethyl-1-phenylmethanamine;2-hydroxybenzoic acid
CID 159920944

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-2,3-dimethylanilino)benzoic acid?
The IUPAC name of 2-(N-benzyl-2,3-dimethylanilino)benzoic acid (CID 163729713) is 2-(N-benzyl-2,3-dimethylanilino)benzoic acid.
What is the SMILES notation for 2-(N-benzyl-2,3-dimethylanilino)benzoic acid?
The canonical SMILES for 2-(N-benzyl-2,3-dimethylanilino)benzoic acid is Cc1cccc(N(Cc2ccccc2)c2ccccc2C(=O)O)c1C.
What is the InChIKey of 2-(N-benzyl-2,3-dimethylanilino)benzoic acid?
The InChIKey is KYODRTVZHBXFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-16-9-8-14-20(17(16)2)23(15-18-10-4-3-5-11-18)21-13-7-6-12-19(21)22(24)25/h3-14H,15H2,1-2H3,(H,24,25).
What are the key properties of 2-(N-benzyl-2,3-dimethylanilino)benzoic acid?
2-(N-benzyl-2,3-dimethylanilino)benzoic acid has a molecular weight of 331.42 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-2,3-dimethylanilino)benzoic acid is sourced from PubChem (CID 163729713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).