2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid

C16H16BrNO2 — CID 81292658

IUPAC2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid
SMILESCCc1cc(Br)ccc1Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C16H16BrNO2/c1-3-11-9-12(17)5-7-14(11)18-15-6-4-10(2)8-13(15)16(19)20/h4-9,18H,3H2,1-2H3,(H,19,20)
InChIKeyNPNIGZQZUVCMGA-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.76
Rot. Bonds4

About 2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid

2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid (PubChem CID 81292658) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid
PubChem CID81292658
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid
SMILESCCc1cc(Br)ccc1Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C16H16BrNO2/c1-3-11-9-12(17)5-7-14(11)18-15-6-4-10(2)8-13(15)16(19)20/h4-9,18H,3H2,1-2H3,(H,19,20)
InChIKeyNPNIGZQZUVCMGA-UHFFFAOYSA-N
XLogP4.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid
CID 82703669
2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid
CID 107791139
4-(4-bromo-2-ethylanilino)pyrimidine-5-carboxylic acid
CID 114214554
5-bromo-2-(2,4-dibromoanilino)benzoic acid
CID 12925320
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
2-(4-fluoroanilino)-5-methylbenzoic acid
CID 55222818
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114842
2-(4-bromo-2-cyanoanilino)-4-methylbenzoic acid
CID 82704272
2-(2,5-dichloroanilino)-5-methylbenzoic acid
CID 63528661
2-ethyl-4-methylbenzoic acid
CID 19886963

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid?
The IUPAC name of 2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid (CID 81292658) is 2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid.
What is the SMILES notation for 2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid?
The canonical SMILES for 2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid is CCc1cc(Br)ccc1Nc1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid?
The InChIKey is NPNIGZQZUVCMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-3-11-9-12(17)5-7-14(11)18-15-6-4-10(2)8-13(15)16(19)20/h4-9,18H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid?
2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid is sourced from PubChem (CID 81292658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).