2-(3-bromo-2-methylanilino)hexanoic acid

C13H18BrNO2 — CID 107636470

IUPAC2-(3-bromo-2-methylanilino)hexanoic acid
SMILESCCCCC(Nc1cccc(Br)c1C)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-4-7-12(13(16)17)15-11-8-5-6-10(14)9(11)2/h5-6,8,12,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyNYRFMZIPFWKQEU-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.81
Rot. Bonds6

About 2-(3-bromo-2-methylanilino)hexanoic acid

2-(3-bromo-2-methylanilino)hexanoic acid (PubChem CID 107636470) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-(3-bromo-2-methylanilino)hexanoic acid.

Molecular Properties

Compound Name2-(3-bromo-2-methylanilino)hexanoic acid
PubChem CID107636470
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-(3-bromo-2-methylanilino)hexanoic acid
SMILESCCCCC(Nc1cccc(Br)c1C)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-4-7-12(13(16)17)15-11-8-5-6-10(14)9(11)2/h5-6,8,12,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyNYRFMZIPFWKQEU-UHFFFAOYSA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(3-bromo-2-methylanilino)hexanoic 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-(2,6-dibromoanilino)hexanoic acid
CID 107601030
2-(2-bromo-3-chloroanilino)hexanoic acid
CID 103480450
ethyl 2-(3-bromo-2-methylanilino)butanoate
CID 107633694
2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
CID 107948998
2-(2-methylsulfanylanilino)hexanoic acid
CID 107645239
2-(2,6-dibromoanilino)pentanoic acid
CID 107598874
2-[(3-bromo-2-pyridinyl)amino]hexanoic acid
CID 122060294
2-(2,4-dimethylanilino)hexanoic acid
CID 103230729
2-(2-chloroanilino)nonanoic acid
CID 63524442
2-(2-phenylanilino)decanoic acid
CID 172791149
2-(3-methylanilino)heptanoic acid
CID 54890661
2-[2-(trifluoromethoxy)anilino]hexanoic acid
CID 103233518

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylanilino)hexanoic acid?
The IUPAC name of 2-(3-bromo-2-methylanilino)hexanoic acid (CID 107636470) is 2-(3-bromo-2-methylanilino)hexanoic acid.
What is the SMILES notation for 2-(3-bromo-2-methylanilino)hexanoic acid?
The canonical SMILES for 2-(3-bromo-2-methylanilino)hexanoic acid is CCCCC(Nc1cccc(Br)c1C)C(=O)O.
What is the InChIKey of 2-(3-bromo-2-methylanilino)hexanoic acid?
The InChIKey is NYRFMZIPFWKQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-4-7-12(13(16)17)15-11-8-5-6-10(14)9(11)2/h5-6,8,12,15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-bromo-2-methylanilino)hexanoic acid?
2-(3-bromo-2-methylanilino)hexanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylanilino)hexanoic acid is sourced from PubChem (CID 107636470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).