3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid

C12H16BrNO3 — CID 102768111

IUPAC3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid
SMILESCC(CO)N(C)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H16BrNO3/c1-8(7-15)14(2)6-10-4-3-9(12(16)17)5-11(10)13/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyZGUBTKAYSLSGLR-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.96
Rot. Bonds5

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

3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid (PubChem CID 102768111) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid
PubChem CID102768111
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid
SMILESCC(CO)N(C)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H16BrNO3/c1-8(7-15)14(2)6-10-4-3-9(12(16)17)5-11(10)13/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyZGUBTKAYSLSGLR-UHFFFAOYSA-N
XLogP1.96
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 63074023
3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 102767267
3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 102767285
4-bromo-3-[[di(propan-2-yl)amino]methyl]benzoic acid
CID 165452110
3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872
3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid
CID 102767076
3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
CID 102765686
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 102767025

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid (CID 102768111) is 3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid is CC(CO)N(C)Cc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid?
The InChIKey is ZGUBTKAYSLSGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(7-15)14(2)6-10-4-3-9(12(16)17)5-11(10)13/h3-5,8,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid?
3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid has a molecular weight of 302.17 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 102768111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).