2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol

C8H11Br2NO2S — CID 102836172

IUPAC2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol
SMILESOCC(CO)NCc1cc(Br)c(Br)s1
InChIInChI=1S/C8H11Br2NO2S/c9-7-1-6(14-8(7)10)2-11-5(3-12)4-13/h1,5,11-13H,2-4H2
InChIKeyBNRMRYACAVEINW-UHFFFAOYSA-N
MW345.06 g/mol
LogP1.72
Rot. Bonds5

About 2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol

2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol (PubChem CID 102836172) has the molecular formula C8H11Br2NO2S and a molecular weight of 345.06 g/mol. Its IUPAC name is 2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol
PubChem CID102836172
Molecular FormulaC8H11Br2NO2S
Molecular Weight345.06 g/mol
Exact Mass342.89
IUPAC Name2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol
SMILESOCC(CO)NCc1cc(Br)c(Br)s1
InChIInChI=1S/C8H11Br2NO2S/c9-7-1-6(14-8(7)10)2-11-5(3-12)4-13/h1,5,11-13H,2-4H2
InChIKeyBNRMRYACAVEINW-UHFFFAOYSA-N
XLogP1.72
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.06
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol
CID 102837210
1,1-dicyclopropyl-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102830980
2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851057
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]propan-1-ol
CID 102831611
(4,5-dibromothiophen-2-yl)methylhydrazine
CID 80536373
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol
CID 102835691
2-[(4,5-dibromothiophen-2-yl)methylamino]-N,N-dimethylpropanamide
CID 102831700
[1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cyclopropyl]methanol
CID 102836979
N-[(4,5-dibromothiophen-2-yl)methyl]-4-methylhexan-2-amine
CID 102836205
N-[(4,5-dibromothiophen-2-yl)methyl]-1-ethylsulfanylpropan-2-amine
CID 102837684
(2S)-2-[(5-bromo-4-methylthiophen-2-yl)methylamino]propan-1-ol
CID 103778243
1-(4,5-dibromothiophen-2-yl)-N-methoxymethanamine
CID 102837054

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol (CID 102836172) is 2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol is OCC(CO)NCc1cc(Br)c(Br)s1.
What is the InChIKey of 2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol?
The InChIKey is BNRMRYACAVEINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Br2NO2S/c9-7-1-6(14-8(7)10)2-11-5(3-12)4-13/h1,5,11-13H,2-4H2.
What are the key properties of 2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol?
2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol has a molecular weight of 345.06 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 102836172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).