4-(3-bromo-5-methylanilino)butanoic acid

C11H14BrNO2 — CID 107583188

IUPAC4-(3-bromo-5-methylanilino)butanoic acid
SMILESCc1cc(Br)cc(NCCCC(=O)O)c1
InChIInChI=1S/C11H14BrNO2/c1-8-5-9(12)7-10(6-8)13-4-2-3-11(14)15/h5-7,13H,2-4H2,1H3,(H,14,15)
InChIKeyMVEWGBUTUNSLKE-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.03
Rot. Bonds5

About 4-(3-bromo-5-methylanilino)butanoic acid

4-(3-bromo-5-methylanilino)butanoic acid (PubChem CID 107583188) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 4-(3-bromo-5-methylanilino)butanoic acid.

Molecular Properties

Compound Name4-(3-bromo-5-methylanilino)butanoic acid
PubChem CID107583188
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name4-(3-bromo-5-methylanilino)butanoic acid
SMILESCc1cc(Br)cc(NCCCC(=O)O)c1
InChIInChI=1S/C11H14BrNO2/c1-8-5-9(12)7-10(6-8)13-4-2-3-11(14)15/h5-7,13H,2-4H2,1H3,(H,14,15)
InChIKeyMVEWGBUTUNSLKE-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(3-bromo-5-methylanilino)butanoic 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

3-(3-bromo-5-methylanilino)propanoic acid
CID 107583064
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
4-(3-bromo-5-methylanilino)-N'-hydroxybutanimidamide
CID 107584120
N-[2-(3-bromo-5-methylanilino)ethyl]acetamide
CID 107583175
3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576602
6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid
CID 65489628
4-(3,5-difluoroanilino)butanoic acid
CID 18072381
3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline
CID 107583136
4-(3-acetyl-5-fluoroanilino)butanoic acid
CID 82535608
2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid
CID 107584238
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107584192

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methylanilino)butanoic acid?
The IUPAC name of 4-(3-bromo-5-methylanilino)butanoic acid (CID 107583188) is 4-(3-bromo-5-methylanilino)butanoic acid.
What is the SMILES notation for 4-(3-bromo-5-methylanilino)butanoic acid?
The canonical SMILES for 4-(3-bromo-5-methylanilino)butanoic acid is Cc1cc(Br)cc(NCCCC(=O)O)c1.
What is the InChIKey of 4-(3-bromo-5-methylanilino)butanoic acid?
The InChIKey is MVEWGBUTUNSLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-8-5-9(12)7-10(6-8)13-4-2-3-11(14)15/h5-7,13H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(3-bromo-5-methylanilino)butanoic acid?
4-(3-bromo-5-methylanilino)butanoic acid has a molecular weight of 272.14 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methylanilino)butanoic acid is sourced from PubChem (CID 107583188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).