2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid

C16H16BrNO2 — CID 60993854

IUPAC2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid
SMILESCc1ccc(C(Nc2cccc(Br)c2)C(=O)O)cc1C
InChIInChI=1S/C16H16BrNO2/c1-10-6-7-12(8-11(10)2)15(16(19)20)18-14-5-3-4-13(17)9-14/h3-9,15,18H,1-2H3,(H,19,20)
InChIKeySFKOWUHPHMLMRU-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.30
Rot. Bonds4

About 2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid

2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid (PubChem CID 60993854) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid
PubChem CID60993854
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid
SMILESCc1ccc(C(Nc2cccc(Br)c2)C(=O)O)cc1C
InChIInChI=1S/C16H16BrNO2/c1-10-6-7-12(8-11(10)2)15(16(19)20)18-14-5-3-4-13(17)9-14/h3-9,15,18H,1-2H3,(H,19,20)
InChIKeySFKOWUHPHMLMRU-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromoanilino)-2-(3-hydroxyphenyl)acetic acid
CID 54890261
2-(3-bromoanilino)-2-(4-bromo-3-fluorophenyl)acetic acid
CID 81437594
2-(3-bromoanilino)-2-(2-methylphenyl)acetic acid
CID 54890917
2-(4-bromophenyl)-2-(3-methylanilino)acetic acid
CID 54890845
(2R)-2-(3,4-dimethylanilino)-2-phenylacetic acid
CID 7148217
2-(3-bromoanilino)-2-pyridin-3-ylacetic acid
CID 54890309
2-(3-fluoroanilino)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 62131901
methyl 2-anilino-2-(3,4-dimethylphenyl)acetate
CID 60990951
2-(4-bromoanilino)-2-(3-fluoro-4-methylphenyl)acetic acid
CID 63648624
2-(3-bromoanilino)-2-(4-propan-2-ylphenyl)acetamide
CID 61006544
2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid
CID 79583511
2-(3-chloro-4-methoxyphenyl)-2-(3-methylanilino)acetic acid
CID 65026414

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid?
The IUPAC name of 2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid (CID 60993854) is 2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid.
What is the SMILES notation for 2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid?
The canonical SMILES for 2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid is Cc1ccc(C(Nc2cccc(Br)c2)C(=O)O)cc1C.
What is the InChIKey of 2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid?
The InChIKey is SFKOWUHPHMLMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10-6-7-12(8-11(10)2)15(16(19)20)18-14-5-3-4-13(17)9-14/h3-9,15,18H,1-2H3,(H,19,20).
What are the key properties of 2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid?
2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid has a molecular weight of 334.21 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid is sourced from PubChem (CID 60993854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).