2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide

C11H16BrNO3 — CID 174204817

IUPAC2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide
SMILESBr.C=CN(Cc1ccccc1)C(O)C(O)O
InChIInChI=1S/C11H15NO3.BrH/c1-2-12(10(13)11(14)15)8-9-6-4-3-5-7-9;/h2-7,10-11,13-15H,1,8H2;1H
InChIKeyWQGCUCHXFFQYTD-UHFFFAOYSA-N
MW290.16 g/mol
LogP0.84
Rot. Bonds5

About 2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide

2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide (PubChem CID 174204817) has the molecular formula C11H16BrNO3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide.

Molecular Properties

Compound Name2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide
PubChem CID174204817
Molecular FormulaC11H16BrNO3
Molecular Weight290.16 g/mol
Exact Mass289.03
IUPAC Name2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide
SMILESBr.C=CN(Cc1ccccc1)C(O)C(O)O
InChIInChI=1S/C11H15NO3.BrH/c1-2-12(10(13)11(14)15)8-9-6-4-3-5-7-9;/h2-7,10-11,13-15H,1,8H2;1H
InChIKeyWQGCUCHXFFQYTD-UHFFFAOYSA-N
XLogP0.84
TPSA63.93 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 ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide?
The IUPAC name of 2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide (CID 174204817) is 2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide.
What is the SMILES notation for 2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide?
The canonical SMILES for 2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide is Br.C=CN(Cc1ccccc1)C(O)C(O)O.
What is the InChIKey of 2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide?
The InChIKey is WQGCUCHXFFQYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.BrH/c1-2-12(10(13)11(14)15)8-9-6-4-3-5-7-9;/h2-7,10-11,13-15H,1,8H2;1H.
What are the key properties of 2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide?
2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide has a molecular weight of 290.16 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethenyl)amino]ethane-1,1,2-triol;hydrobromide is sourced from PubChem (CID 174204817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).