3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid

C13H18BrNO3S — CID 106248362

IUPAC3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid
SMILESCSCC(C)(O)CNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO3S/c1-13(18,8-19-2)7-15-6-10-4-3-9(12(16)17)5-11(10)14/h3-5,15,18H,6-8H2,1-2H3,(H,16,17)
InChIKeyRBRGANPMOULFSZ-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.35
Rot. Bonds7

About 3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid

3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid (PubChem CID 106248362) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid
PubChem CID106248362
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid
SMILESCSCC(C)(O)CNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO3S/c1-13(18,8-19-2)7-15-6-10-4-3-9(12(16)17)5-11(10)14/h3-5,15,18H,6-8H2,1-2H3,(H,16,17)
InChIKeyRBRGANPMOULFSZ-UHFFFAOYSA-N
XLogP2.35
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid
CID 103265448
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate
CID 102766740
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187
3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 103720300
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
CID 103240248
3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872
3-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103707610
3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
CID 103268484
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
CID 103242986
3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103263574

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid (CID 106248362) is 3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid is CSCC(C)(O)CNCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid?
The InChIKey is RBRGANPMOULFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-13(18,8-19-2)7-15-6-10-4-3-9(12(16)17)5-11(10)14/h3-5,15,18H,6-8H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid?
3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid has a molecular weight of 348.26 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid is sourced from PubChem (CID 106248362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).