2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

C12H18BrNO5 — CID 107851086

IUPAC2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCOc1cc(CNC(CO)(CO)CO)cc(Br)c1O
InChIInChI=1S/C12H18BrNO5/c1-19-10-3-8(2-9(13)11(10)18)4-14-12(5-15,6-16)7-17/h2-3,14-18H,4-7H2,1H3
InChIKeyQXKKCHLZSXAHAH-UHFFFAOYSA-N
MW336.18 g/mol
LogP-0.03
Rot. Bonds7

About 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107851086) has the molecular formula C12H18BrNO5 and a molecular weight of 336.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107851086
Molecular FormulaC12H18BrNO5
Molecular Weight336.18 g/mol
Exact Mass335.04
IUPAC Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCOc1cc(CNC(CO)(CO)CO)cc(Br)c1O
InChIInChI=1S/C12H18BrNO5/c1-19-10-3-8(2-9(13)11(10)18)4-14-12(5-15,6-16)7-17/h2-3,14-18H,4-7H2,1H3
InChIKeyQXKKCHLZSXAHAH-UHFFFAOYSA-N
XLogP-0.03
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-6-methoxy-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 115671303
2-bromo-6-methoxy-4-[(piperidin-1-ylamino)methyl]phenol
CID 83007367
2-bromo-6-methoxy-4-[(2-methylpropoxyamino)methyl]phenol
CID 82709629
2-bromo-4-[[(1-ethylcyclobutyl)amino]methyl]-6-methoxyphenol
CID 115673879
2-bromo-4-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-6-methoxyphenol
CID 28651774
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43400031
2-bromo-6-methoxy-4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 104625173
2-bromo-4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-6-methoxyphenol
CID 81394414
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol
CID 116642924
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
CID 7016572
2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852401

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 107851086) is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is COc1cc(CNC(CO)(CO)CO)cc(Br)c1O.
What is the InChIKey of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is QXKKCHLZSXAHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO5/c1-19-10-3-8(2-9(13)11(10)18)4-14-12(5-15,6-16)7-17/h2-3,14-18H,4-7H2,1H3.
What are the key properties of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 336.18 g/mol, XLogP of -0.03, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107851086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).