5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid

C16H16BrNO2 — CID 114895690

IUPAC5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid
SMILESCCc1ccc(N(C)c2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C16H16BrNO2/c1-3-11-4-7-13(8-5-11)18(2)15-9-6-12(17)10-14(15)16(19)20/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyLXNNOYWOBZTDSR-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.48
Rot. Bonds4

About 5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid

5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid (PubChem CID 114895690) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid
PubChem CID114895690
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid
SMILESCCc1ccc(N(C)c2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C16H16BrNO2/c1-3-11-4-7-13(8-5-11)18(2)15-9-6-12(17)10-14(15)16(19)20/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyLXNNOYWOBZTDSR-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid
CID 175402929
5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid
CID 114895693
5-bromo-2-(4-ethyl-N-methylanilino)benzonitrile
CID 114890619
2-chloro-4-(4-ethyl-N-methylanilino)benzoic acid
CID 63514692
2-(aminomethyl)-5-bromo-N-(4-ethylphenyl)-N-methylaniline
CID 55221393
5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid
CID 114895602
4-(4-bromo-N,2-dimethylanilino)benzoic acid
CID 117029334
6-chloro-2-(4-ethyl-N-methylanilino)pyridine-3-carboxylic acid
CID 63538850
4-(aminomethyl)-2-bromo-N-(4-ethylphenyl)-N-methylaniline
CID 103871280
5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 114895625
5-bromo-2-chloro-N-[(4-ethylphenyl)methyl]-N-methylbenzamide
CID 60630930
5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
CID 115962043

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid?
The IUPAC name of 5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid (CID 114895690) is 5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid?
The canonical SMILES for 5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid is CCc1ccc(N(C)c2ccc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid?
The InChIKey is LXNNOYWOBZTDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-3-11-4-7-13(8-5-11)18(2)15-9-6-12(17)10-14(15)16(19)20/h4-10H,3H2,1-2H3,(H,19,20).
What are the key properties of 5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid?
5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid is sourced from PubChem (CID 114895690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).