2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid

C12H16BrNO4 — CID 171891351

IUPAC2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
SMILESCNCCC(O)C(O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H16BrNO4/c1-14-5-4-10(15)11(16)7-2-3-9(13)8(6-7)12(17)18/h2-3,6,10-11,14-16H,4-5H2,1H3,(H,17,18)
InChIKeyDJEAAOPSVXCOGK-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.15
Rot. Bonds6

About 2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid

2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid (PubChem CID 171891351) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
PubChem CID171891351
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
SMILESCNCCC(O)C(O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H16BrNO4/c1-14-5-4-10(15)11(16)7-2-3-9(13)8(6-7)12(17)18/h2-3,6,10-11,14-16H,4-5H2,1H3,(H,17,18)
InChIKeyDJEAAOPSVXCOGK-UHFFFAOYSA-N
XLogP1.15
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249
ethyl 2-amino-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891137
2-bromo-5-(dihydroxymethyl)benzoic acid
CID 91427555
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid
CID 171890797
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid
CID 171890830
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884139
2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171890878
2-bromo-5-(difluoromethyl)benzoic acid
CID 84707310

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid?
The IUPAC name of 2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid (CID 171891351) is 2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid is CNCCC(O)C(O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid?
The InChIKey is DJEAAOPSVXCOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-14-5-4-10(15)11(16)7-2-3-9(13)8(6-7)12(17)18/h2-3,6,10-11,14-16H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid?
2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid has a molecular weight of 318.17 g/mol, XLogP of 1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid is sourced from PubChem (CID 171891351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).