2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

C12H17Br2NO4 — CID 107850641

IUPAC2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCOc1c(Br)cc(Br)cc1CNC(CO)(CO)CO
InChIInChI=1S/C12H17Br2NO4/c1-19-11-8(2-9(13)3-10(11)14)4-15-12(5-16,6-17)7-18/h2-3,15-18H,4-7H2,1H3
InChIKeyFCAIFEHJFWUFCD-UHFFFAOYSA-N
MW399.08 g/mol
LogP1.03
Rot. Bonds7

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

2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107850641) has the molecular formula C12H17Br2NO4 and a molecular weight of 399.08 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107850641
Molecular FormulaC12H17Br2NO4
Molecular Weight399.08 g/mol
Exact Mass396.95
IUPAC Name2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCOc1c(Br)cc(Br)cc1CNC(CO)(CO)CO
InChIInChI=1S/C12H17Br2NO4/c1-19-11-8(2-9(13)3-10(11)14)4-15-12(5-16,6-17)7-18/h2-3,15-18H,4-7H2,1H3
InChIKeyFCAIFEHJFWUFCD-UHFFFAOYSA-N
XLogP1.03
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.08
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4715898
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 115655918
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17290053
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852401
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propane-1,2-diol
CID 66176532
[4-[[(3,5-dibromo-2-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 107230240
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 115644565
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 106349099
N-[(3,5-dibromo-2-methoxyphenyl)methyl]cyclopropanamine
CID 4719896
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43224145
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-difluoroethanamine
CID 115405637

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 107850641) is 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is COc1c(Br)cc(Br)cc1CNC(CO)(CO)CO.
What is the InChIKey of 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is FCAIFEHJFWUFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO4/c1-19-11-8(2-9(13)3-10(11)14)4-15-12(5-16,6-17)7-18/h2-3,15-18H,4-7H2,1H3.
What are the key properties of 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 399.08 g/mol, XLogP of 1.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107850641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).