3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid

C16H16BrNO2 — CID 84609790

IUPAC3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid
SMILESCc1ccc(Nc2cccc(Br)c2)c(CCC(=O)O)c1
InChIInChI=1S/C16H16BrNO2/c1-11-5-7-15(12(9-11)6-8-16(19)20)18-14-4-2-3-13(17)10-14/h2-5,7,9-10,18H,6,8H2,1H3,(H,19,20)
InChIKeyZDRADBFICBVQTD-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.52
Rot. Bonds5

About 3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid

3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid (PubChem CID 84609790) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid
PubChem CID84609790
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid
SMILESCc1ccc(Nc2cccc(Br)c2)c(CCC(=O)O)c1
InChIInChI=1S/C16H16BrNO2/c1-11-5-7-15(12(9-11)6-8-16(19)20)18-14-4-2-3-13(17)10-14/h2-5,7,9-10,18H,6,8H2,1H3,(H,19,20)
InChIKeyZDRADBFICBVQTD-UHFFFAOYSA-N
XLogP4.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-methyl-2-(methylamino)phenyl]propanoic acid
CID 20546910
2-[2-(4-bromo-3-methylanilino)-5-methylphenyl]acetic acid
CID 84609783
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
N-(3-bromophenyl)-N'-(2,4-dimethylphenyl)oxamide
CID 108515470
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748
2-(3-bromoanilino)-N-(2-chloro-4-methylphenyl)acetamide
CID 9080359
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
3-(2-amino-5-methylphenyl)propanoic acid
CID 83852984
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
1-(3-bromophenyl)-3-(2-fluoro-4-methylphenyl)urea
CID 46859946
2-(3-bromoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266425

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid?
The IUPAC name of 3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid (CID 84609790) is 3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid?
The canonical SMILES for 3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid is Cc1ccc(Nc2cccc(Br)c2)c(CCC(=O)O)c1.
What is the InChIKey of 3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid?
The InChIKey is ZDRADBFICBVQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11-5-7-15(12(9-11)6-8-16(19)20)18-14-4-2-3-13(17)10-14/h2-5,7,9-10,18H,6,8H2,1H3,(H,19,20).
What are the key properties of 3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid?
3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromoanilino)-5-methylphenyl]propanoic acid is sourced from PubChem (CID 84609790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).