1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone

C11H14BrNO3 — CID 168594040

IUPAC1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)c(NCC(O)CO)c1
InChIInChI=1S/C11H14BrNO3/c1-7(15)8-2-3-10(12)11(4-8)13-5-9(16)6-14/h2-4,9,13-14,16H,5-6H2,1H3
InChIKeyQWOMDZGYTJGFMH-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.42
Rot. Bonds5

About 1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone

1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone (PubChem CID 168594040) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone
PubChem CID168594040
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)c(NCC(O)CO)c1
InChIInChI=1S/C11H14BrNO3/c1-7(15)8-2-3-10(12)11(4-8)13-5-9(16)6-14/h2-4,9,13-14,16H,5-6H2,1H3
InChIKeyQWOMDZGYTJGFMH-UHFFFAOYSA-N
XLogP1.42
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone
CID 168597514
1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
CID 168597111
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide
CID 168593825
3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
N-[2-(2,3-dihydroxypropylamino)phenyl]acetamide
CID 168596792
1-(2,5-dibromoanilino)butan-2-ol
CID 61467144
3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
CID 168596082
(2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol
CID 81292963
3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
CID 168596172
3-(2,3-dihydroxypropylamino)-4-methyl-N-propylbenzamide
CID 168593224
1-(4-hydroxyphenyl)ethanone;propane-1,2,3-triol
CID 174948950

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone (CID 168594040) is 1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone is CC(=O)c1ccc(Br)c(NCC(O)CO)c1.
What is the InChIKey of 1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone?
The InChIKey is QWOMDZGYTJGFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-7(15)8-2-3-10(12)11(4-8)13-5-9(16)6-14/h2-4,9,13-14,16H,5-6H2,1H3.
What are the key properties of 1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone?
1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone has a molecular weight of 288.14 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone is sourced from PubChem (CID 168594040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).