1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol

C11H16BrNO4 — CID 171859243

IUPAC1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(Br)cc(OC)c1O
InChIInChI=1S/C11H16BrNO4/c1-13-5-8(14)10(15)7-3-6(12)4-9(17-2)11(7)16/h3-4,8,10,13-16H,5H2,1-2H3
InChIKeySPNVBIKPMWJYIH-UHFFFAOYSA-N
MW306.16 g/mol
LogP0.78
Rot. Bonds5

About 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol

1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol (PubChem CID 171859243) has the molecular formula C11H16BrNO4 and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
PubChem CID171859243
Molecular FormulaC11H16BrNO4
Molecular Weight306.16 g/mol
Exact Mass305.03
IUPAC Name1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(Br)cc(OC)c1O
InChIInChI=1S/C11H16BrNO4/c1-13-5-8(14)10(15)7-3-6(12)4-9(17-2)11(7)16/h3-4,8,10,13-16H,5H2,1-2H3
InChIKeySPNVBIKPMWJYIH-UHFFFAOYSA-N
XLogP0.78
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dibromo-2-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859166
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859193
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859246
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859181
1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859245
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
CID 131422660
4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol
CID 83954646
1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859158
2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212860
2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile
CID 131433064
4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol
CID 171264841

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol (CID 171859243) is 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1cc(Br)cc(OC)c1O.
What is the InChIKey of 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol?
The InChIKey is SPNVBIKPMWJYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO4/c1-13-5-8(14)10(15)7-3-6(12)4-9(17-2)11(7)16/h3-4,8,10,13-16H,5H2,1-2H3.
What are the key properties of 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol?
1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol has a molecular weight of 306.16 g/mol, XLogP of 0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171859243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).