4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid

C11H14BrNO3 — CID 115122991

IUPAC4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid
SMILESCN(CC(O)CC(=O)O)c1ccccc1Br
InChIInChI=1S/C11H14BrNO3/c1-13(7-8(14)6-11(15)16)10-5-3-2-4-9(10)12/h2-5,8,14H,6-7H2,1H3,(H,15,16)
InChIKeyKMIBSYHIHWTUDL-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.72
Rot. Bonds5

About 4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid

4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid (PubChem CID 115122991) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid
PubChem CID115122991
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid
SMILESCN(CC(O)CC(=O)O)c1ccccc1Br
InChIInChI=1S/C11H14BrNO3/c1-13(7-8(14)6-11(15)16)10-5-3-2-4-9(10)12/h2-5,8,14H,6-7H2,1H3,(H,15,16)
InChIKeyKMIBSYHIHWTUDL-UHFFFAOYSA-N
XLogP1.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-N-methylanilino)propan-2-ol
CID 82117993
2-(2-bromo-N-methylanilino)butanedioic acid
CID 115144355
2-bromo-N-methyl-N-(2-methylpropyl)aniline
CID 11149184
methyl 2-(2-bromo-N-methylanilino)acetate
CID 115232844
4-(N-ethyl-2-methylanilino)-3-hydroxybutanoic acid
CID 82777293
3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid
CID 115122985
4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82777064
3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid
CID 82768960
3-amino-N-(2-bromophenyl)-N-methylbutanamide
CID 115154147
5-(2-bromo-N-methylanilino)-5-oxopentanoic acid
CID 115163855
2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline
CID 11101423
(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid?
The IUPAC name of 4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid (CID 115122991) is 4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid is CN(CC(O)CC(=O)O)c1ccccc1Br.
What is the InChIKey of 4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid?
The InChIKey is KMIBSYHIHWTUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-13(7-8(14)6-11(15)16)10-5-3-2-4-9(10)12/h2-5,8,14H,6-7H2,1H3,(H,15,16).
What are the key properties of 4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid?
4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid has a molecular weight of 288.14 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid is sourced from PubChem (CID 115122991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).