5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid

C13H18BrNO3 — CID 115122644

IUPAC5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid
SMILESCc1ccc(Br)cc1N(C)CC(O)CCC(=O)O
InChIInChI=1S/C13H18BrNO3/c1-9-3-4-10(14)7-12(9)15(2)8-11(16)5-6-13(17)18/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyLIEHHQLXUDSKEZ-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.42
Rot. Bonds6

About 5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid

5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid (PubChem CID 115122644) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid.

Molecular Properties

Compound Name5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid
PubChem CID115122644
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid
SMILESCc1ccc(Br)cc1N(C)CC(O)CCC(=O)O
InChIInChI=1S/C13H18BrNO3/c1-9-3-4-10(14)7-12(9)15(2)8-11(16)5-6-13(17)18/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyLIEHHQLXUDSKEZ-UHFFFAOYSA-N
XLogP2.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic 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-(5-bromo-N,2-dimethylanilino)propane-1,2-diol
CID 115122058
4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid
CID 115122612
5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid
CID 115163850
5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122702
5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid
CID 115122727
1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246466
5-[2-(3-bromophenyl)ethyl-methylamino]-4-hydroxypentanoic acid
CID 115122814
5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid
CID 115122614
4-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308129
N-(5-bromo-2-methylphenyl)-3-hydroxy-N-methylpropanamide
CID 115138927
1-(5-bromo-2-methylphenyl)-1-methylurea
CID 115168285
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid?
The IUPAC name of 5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid (CID 115122644) is 5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid.
What is the SMILES notation for 5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid?
The canonical SMILES for 5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid is Cc1ccc(Br)cc1N(C)CC(O)CCC(=O)O.
What is the InChIKey of 5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid?
The InChIKey is LIEHHQLXUDSKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9-3-4-10(14)7-12(9)15(2)8-11(16)5-6-13(17)18/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid?
5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid has a molecular weight of 316.19 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid is sourced from PubChem (CID 115122644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).