2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid

C16H24BrNO2 — CID 114868121

IUPAC2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid
SMILESCC(C)CC(CC(C)C)(Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H24BrNO2/c1-11(2)9-16(15(19)20,10-12(3)4)18-14-7-5-6-13(17)8-14/h5-8,11-12,18H,9-10H2,1-4H3,(H,19,20)
InChIKeyHYKPFRLGHRJYOA-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.78
Rot. Bonds7

About 2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid

2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid (PubChem CID 114868121) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid.

Molecular Properties

Compound Name2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid
PubChem CID114868121
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid
SMILESCC(C)CC(CC(C)C)(Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H24BrNO2/c1-11(2)9-16(15(19)20,10-12(3)4)18-14-7-5-6-13(17)8-14/h5-8,11-12,18H,9-10H2,1-4H3,(H,19,20)
InChIKeyHYKPFRLGHRJYOA-UHFFFAOYSA-N
XLogP4.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic 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-fluoroanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid
CID 114868131
2-(3-bromoanilino)-2-(3-bromophenyl)propanoic acid
CID 60993850
2-(3-bromoanilino)-4-methylpentanoic acid
CID 60993001
2-(3-bromoanilino)-2-cyclopropylpropanoic acid
CID 60994138
N-(3-bromophenyl)-2-[(2-hydroxy-2,4-dimethylpentyl)amino]acetamide
CID 66178826
2-(3-bromoanilino)-3-methyl-2-phenylbutan-1-ol
CID 61048068
2-(3-bromoanilino)-2-methylpropan-1-ol
CID 61048662
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
N'-(3-bromophenyl)-N-(2-methylpropyl)oxamide
CID 2248971
ethyl 2-anilino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868091
N-(3-bromophenyl)-2-hydroxypropanamide
CID 82130318
2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid
CID 82955551

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid?
The IUPAC name of 2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid (CID 114868121) is 2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid.
What is the SMILES notation for 2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid?
The canonical SMILES for 2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid is CC(C)CC(CC(C)C)(Nc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid?
The InChIKey is HYKPFRLGHRJYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-11(2)9-16(15(19)20,10-12(3)4)18-14-7-5-6-13(17)8-14/h5-8,11-12,18H,9-10H2,1-4H3,(H,19,20).
What are the key properties of 2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid?
2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid has a molecular weight of 342.28 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid is sourced from PubChem (CID 114868121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).