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

C11H16BrNO2 — CID 171859224

IUPAC1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(C)cc(Br)c1
InChIInChI=1S/C11H16BrNO2/c1-7-3-8(5-9(12)4-7)11(15)10(14)6-13-2/h3-5,10-11,13-15H,6H2,1-2H3
InChIKeyQSDRIOCSJIPUMF-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.37
Rot. Bonds4

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

1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol (PubChem CID 171859224) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol
PubChem CID171859224
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(C)cc(Br)c1
InChIInChI=1S/C11H16BrNO2/c1-7-3-8(5-9(12)4-7)11(15)10(14)6-13-2/h3-5,10-11,13-15H,6H2,1-2H3
InChIKeyQSDRIOCSJIPUMF-UHFFFAOYSA-N
XLogP1.37
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxy-5-methylphenyl)-3-(methylamino)propane-1,2-diol
CID 171857583
3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol
CID 170829300
1-(3-bromo-5-methylphenyl)ethanol
CID 84680750
(2S)-2-(3-bromo-5-methylphenyl)-2-(methylamino)ethanol
CID 130641805
1-(3,5-dibromo-2-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859166
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
2-(3-bromo-5-methylphenyl)-2-fluoroethanol
CID 178200098
3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol
CID 171857392
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859246
1-(4-bromo-3-fluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859019
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859115

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol (CID 171859224) is 1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1cc(C)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol?
The InChIKey is QSDRIOCSJIPUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-7-3-8(5-9(12)4-7)11(15)10(14)6-13-2/h3-5,10-11,13-15H,6H2,1-2H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol?
1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol has a molecular weight of 274.16 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171859224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).