2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid

C17H18BrNO2 — CID 107573710

IUPAC2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid
SMILESCc1cc(NCc2ccccc2CC(=O)O)cc(C)c1Br
InChIInChI=1S/C17H18BrNO2/c1-11-7-15(8-12(2)17(11)18)19-10-14-6-4-3-5-13(14)9-16(20)21/h3-8,19H,9-10H2,1-2H3,(H,20,21)
InChIKeyGHEBLFRXLFRMHP-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.31
Rot. Bonds5

About 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid

2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid (PubChem CID 107573710) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid
PubChem CID107573710
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid
SMILESCc1cc(NCc2ccccc2CC(=O)O)cc(C)c1Br
InChIInChI=1S/C17H18BrNO2/c1-11-7-15(8-12(2)17(11)18)19-10-14-6-4-3-5-13(14)9-16(20)21/h3-8,19H,9-10H2,1-2H3,(H,20,21)
InChIKeyGHEBLFRXLFRMHP-UHFFFAOYSA-N
XLogP4.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]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-[2-[(3-fluoro-5-methylanilino)methyl]phenyl]acetic acid
CID 115462142
2-[2-[(3-methylanilino)methyl]phenyl]acetic acid
CID 115461361
2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid
CID 115461942
N-benzyl-4-bromo-3,5-dimethylaniline
CID 107572244
2-[2-[(4-bromo-2-methylanilino)methyl]phenyl]acetic acid
CID 115461411
4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline
CID 107572266
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170
2-(4-bromo-3,5-dimethylanilino)acetic acid
CID 107573485
2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
CID 107936050
2-(4-bromo-3,5-dimethylanilino)-N-phenylacetamide
CID 107573643
2-[2-[[(2-methyl-4-pyridinyl)amino]methyl]phenyl]acetic acid
CID 113482465
2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid
CID 107722369

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid (CID 107573710) is 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid is Cc1cc(NCc2ccccc2CC(=O)O)cc(C)c1Br.
What is the InChIKey of 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid?
The InChIKey is GHEBLFRXLFRMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11-7-15(8-12(2)17(11)18)19-10-14-6-4-3-5-13(14)9-16(20)21/h3-8,19H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid?
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid has a molecular weight of 348.24 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid is sourced from PubChem (CID 107573710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).