3-(N,3,4-trimethylanilino)benzoic acid

C16H17NO2 — CID 117029291

IUPAC3-(N,3,4-trimethylanilino)benzoic acid
SMILESCc1ccc(N(C)c2cccc(C(=O)O)c2)cc1C
InChIInChI=1S/C16H17NO2/c1-11-7-8-15(9-12(11)2)17(3)14-6-4-5-13(10-14)16(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyDEUPOVKCUIYIHZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.77
Rot. Bonds3

About 3-(N,3,4-trimethylanilino)benzoic acid

3-(N,3,4-trimethylanilino)benzoic acid (PubChem CID 117029291) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-(N,3,4-trimethylanilino)benzoic acid.

Molecular Properties

Compound Name3-(N,3,4-trimethylanilino)benzoic acid
PubChem CID117029291
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-(N,3,4-trimethylanilino)benzoic acid
SMILESCc1ccc(N(C)c2cccc(C(=O)O)c2)cc1C
InChIInChI=1S/C16H17NO2/c1-11-7-8-15(9-12(11)2)17(3)14-6-4-5-13(10-14)16(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyDEUPOVKCUIYIHZ-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N,4-dimethylanilino)benzoic acid
CID 102822798
3-(4-chloro-N-methylanilino)benzoic acid
CID 117029301
4-(3-acetyl-N-methylanilino)benzoic acid
CID 117029329
3-[methyl(pyrimidin-2-yl)amino]benzoic acid
CID 82512926
3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid
CID 117043065
2-methyl-4-(N-methylanilino)benzoic acid
CID 62136290
benzoic acid;N-methyl-N-phenylaniline
CID 158055475
4-(3-chloro-N,4-dimethylanilino)benzoic acid
CID 150399122
3-[methyl(thiophen-2-yl)amino]benzoic acid
CID 117043052
3-(2-chloro-N-methylanilino)benzoic acid
CID 117029299
3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid
CID 101061815
3-N-(3,4-dimethylphenyl)-1-N,3-N-dimethylbenzene-1,3-diamine
CID 117028936

Frequently Asked Questions

What is the IUPAC name of 3-(N,3,4-trimethylanilino)benzoic acid?
The IUPAC name of 3-(N,3,4-trimethylanilino)benzoic acid (CID 117029291) is 3-(N,3,4-trimethylanilino)benzoic acid.
What is the SMILES notation for 3-(N,3,4-trimethylanilino)benzoic acid?
The canonical SMILES for 3-(N,3,4-trimethylanilino)benzoic acid is Cc1ccc(N(C)c2cccc(C(=O)O)c2)cc1C.
What is the InChIKey of 3-(N,3,4-trimethylanilino)benzoic acid?
The InChIKey is DEUPOVKCUIYIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-7-8-15(9-12(11)2)17(3)14-6-4-5-13(10-14)16(18)19/h4-10H,1-3H3,(H,18,19).
What are the key properties of 3-(N,3,4-trimethylanilino)benzoic acid?
3-(N,3,4-trimethylanilino)benzoic acid has a molecular weight of 255.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N,3,4-trimethylanilino)benzoic acid is sourced from PubChem (CID 117029291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).