3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid

C12H16BrNO2S — CID 103265448

IUPAC3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid
SMILESCSC(C)CNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-8(17-2)6-14-7-10-4-3-9(12(15)16)5-11(10)13/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyLDBVFPHZWYBJEK-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.99
Rot. Bonds6

About 3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid

3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid (PubChem CID 103265448) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid
PubChem CID103265448
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid
SMILESCSC(C)CNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-8(17-2)6-14-7-10-4-3-9(12(15)16)5-11(10)13/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyLDBVFPHZWYBJEK-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872
3-bromo-4-[(2-methylsulfinylpropylamino)methyl]benzoic acid
CID 103265716
3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid
CID 106248362
3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103263368
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
CID 103240248
methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
CID 102766823
3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
CID 102765686
3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
CID 103268484
3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103263574
3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid
CID 103247826

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid (CID 103265448) is 3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid is CSC(C)CNCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid?
The InChIKey is LDBVFPHZWYBJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-8(17-2)6-14-7-10-4-3-9(12(15)16)5-11(10)13/h3-5,8,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid?
3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid has a molecular weight of 318.24 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid is sourced from PubChem (CID 103265448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).