2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid

C16H16BrNO2 — CID 84609783

IUPAC2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid
SMILESCc1ccc(Nc2ccc(Br)c(C)c2)c(CC(=O)O)c1
InChIInChI=1S/C16H16BrNO2/c1-10-3-6-15(12(7-10)9-16(19)20)18-13-4-5-14(17)11(2)8-13/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeyRQHXDUCZKAJRSY-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.44
Rot. Bonds4

About 2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid

2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid (PubChem CID 84609783) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid
PubChem CID84609783
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid
SMILESCc1ccc(Nc2ccc(Br)c(C)c2)c(CC(=O)O)c1
InChIInChI=1S/C16H16BrNO2/c1-10-3-6-15(12(7-10)9-16(19)20)18-13-4-5-14(17)11(2)8-13/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeyRQHXDUCZKAJRSY-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid
CID 84611405
3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid
CID 84609790
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
N-(4-bromo-3-methylphenyl)-N'-(2,5-dimethylphenyl)oxamide
CID 108531024
N-(4-bromo-3-methylphenyl)-2-(2-chloro-4-methylanilino)acetamide
CID 16553113
2-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 113332421
4-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 82785938
5-amino-2-(4-bromo-3-methylanilino)benzamide
CID 61306866
2-amino-5-(4-bromo-3-methylanilino)benzoic acid
CID 60990156
2-amino-5-(2-bromo-5-methylanilino)benzoic acid
CID 82766993
2-[2-(2-chloro-4-fluoroanilino)-5-methylphenyl]acetic acid
CID 141066833
2-amino-4-(2-bromo-5-methylanilino)benzoic acid
CID 113419864

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid?
The IUPAC name of 2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid (CID 84609783) is 2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid is Cc1ccc(Nc2ccc(Br)c(C)c2)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid?
The InChIKey is RQHXDUCZKAJRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10-3-6-15(12(7-10)9-16(19)20)18-13-4-5-14(17)11(2)8-13/h3-8,18H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid?
2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid has a molecular weight of 334.21 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid is sourced from PubChem (CID 84609783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).