1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol

C11H16BrNO3 — CID 171859158

IUPAC1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C11H16BrNO3/c1-13-6-9(14)11(15)7-3-4-10(16-2)8(12)5-7/h3-5,9,11,13-15H,6H2,1-2H3
InChIKeyBKIFEIWEYBGDHS-UHFFFAOYSA-N
MW290.16 g/mol
LogP1.07
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol

1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol (PubChem CID 171859158) has the molecular formula C11H16BrNO3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
PubChem CID171859158
Molecular FormulaC11H16BrNO3
Molecular Weight290.16 g/mol
Exact Mass289.03
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C11H16BrNO3/c1-13-6-9(14)11(15)7-3-4-10(16-2)8(12)5-7/h3-5,9,11,13-15H,6H2,1-2H3
InChIKeyBKIFEIWEYBGDHS-UHFFFAOYSA-N
XLogP1.07
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859246
1-(3-ethoxy-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859184
1-(4-bromo-3-fluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859019
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859193
1-(6-methoxynaphthalen-2-yl)-3-(methylamino)propane-1,2-diol
CID 171858748
(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954
1-(4-bromo-3-methoxyphenyl)-2-(methylamino)ethanol
CID 83734466
1-[4-(2-methoxyphenyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171859130
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
(1R)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol
CID 116830964
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol (CID 171859158) is 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol?
The InChIKey is BKIFEIWEYBGDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3/c1-13-6-9(14)11(15)7-3-4-10(16-2)8(12)5-7/h3-5,9,11,13-15H,6H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol?
1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol has a molecular weight of 290.16 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171859158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).