3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid

C13H18BrNO2 — CID 82318715

IUPAC3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid
SMILESCC(CN(c1ccc(Br)cc1)C(C)C)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-9(2)15(8-10(3)13(16)17)12-6-4-11(14)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyFTYBFUFHFATZAC-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.38
Rot. Bonds5

About 3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid

3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid (PubChem CID 82318715) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid
PubChem CID82318715
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid
SMILESCC(CN(c1ccc(Br)cc1)C(C)C)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-9(2)15(8-10(3)13(16)17)12-6-4-11(14)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyFTYBFUFHFATZAC-UHFFFAOYSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic 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-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid
CID 82320539
2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid
CID 82318726
3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
CID 82317255
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid
CID 82318350
(2R)-2-(4-bromo-N-methylanilino)propanoic acid
CID 100519053
3-(4-bromo-N-methylanilino)butanoic acid
CID 82123920
3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318676
2-methyl-3-[naphthalen-1-yl(propan-2-yl)amino]propanoic acid
CID 82318728
1-(4-bromophenyl)-2-[2-methylpropyl(propan-2-yl)amino]propan-1-one
CID 63568429
(2S)-2-(N-(4-bromophenyl)anilino)propanoic acid
CID 142700956
2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid
CID 55007680

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid (CID 82318715) is 3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid is CC(CN(c1ccc(Br)cc1)C(C)C)C(=O)O.
What is the InChIKey of 3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid?
The InChIKey is FTYBFUFHFATZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(2)15(8-10(3)13(16)17)12-6-4-11(14)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid?
3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82318715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).