3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid

C13H14BrN3O3 — CID 154735740

IUPAC3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid
SMILESCc1noc(CN(C)Cc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C13H14BrN3O3/c1-8-15-12(20-16-8)7-17(2)6-10-4-3-9(13(18)19)5-11(10)14/h3-5H,6-7H2,1-2H3,(H,18,19)
InChIKeySNFKUVYQMCWBGC-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.47
Rot. Bonds5

About 3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid

3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid (PubChem CID 154735740) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid
PubChem CID154735740
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid
SMILESCc1noc(CN(C)Cc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C13H14BrN3O3/c1-8-15-12(20-16-8)7-17(2)6-10-4-3-9(13(18)19)5-11(10)14/h3-5H,6-7H2,1-2H3,(H,18,19)
InChIKeySNFKUVYQMCWBGC-UHFFFAOYSA-N
XLogP2.47
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic 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-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 82800768
3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 102767025
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61013879
3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid
CID 102767076
3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 102767267
3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 102767199
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid
CID 102768111
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid
CID 114485449
4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid
CID 107452603
4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 43323643

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid (CID 154735740) is 3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid is Cc1noc(CN(C)Cc2ccc(C(=O)O)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is SNFKUVYQMCWBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-8-15-12(20-16-8)7-17(2)6-10-4-3-9(13(18)19)5-11(10)14/h3-5H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid?
3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 340.18 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 154735740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).