3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid

C16H16BrNO2 — CID 82800688

IUPAC3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid
SMILESCCN(c1cccc(C)c1)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-3-18(13-6-4-5-11(2)9-13)15-8-7-12(16(19)20)10-14(15)17/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyNLJCZGVIOKULMT-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.61
Rot. Bonds4

About 3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid

3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid (PubChem CID 82800688) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid
PubChem CID82800688
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid
SMILESCCN(c1cccc(C)c1)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-3-18(13-6-4-5-11(2)9-13)15-8-7-12(16(19)20)10-14(15)17/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyNLJCZGVIOKULMT-UHFFFAOYSA-N
XLogP4.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-(N-ethyl-3-methylanilino)benzamide
CID 61076216
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CID 79523101
4-amino-3-(N-ethyl-3-methylanilino)benzamide
CID 63355886
3-amino-4-(N-ethylanilino)benzoic acid
CID 54888270
5-chloro-6-(N-ethyl-3-methylanilino)pyridine-3-carboxylic acid
CID 63539159
3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
CID 82787536
2-(N-ethyl-3-methylanilino)-5-methylbenzaldehyde
CID 114054158
3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 82800459
3-bromo-5-(N,3-dimethylanilino)benzoic acid
CID 102822791
ethane;N-ethyl-2-methyl-N-(3-methylphenyl)aniline
CID 142266780
2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline
CID 107080798

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid?
The IUPAC name of 3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid (CID 82800688) is 3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid?
The canonical SMILES for 3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid is CCN(c1cccc(C)c1)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid?
The InChIKey is NLJCZGVIOKULMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-3-18(13-6-4-5-11(2)9-13)15-8-7-12(16(19)20)10-14(15)17/h4-10H,3H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid?
3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid is sourced from PubChem (CID 82800688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).