2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C15H17NO4 — CID 1478122

IUPAC2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCN(Cc1ccccc1)Cc1oc(CO)cc(=O)c1O
InChIInChI=1S/C15H17NO4/c1-16(8-11-5-3-2-4-6-11)9-14-15(19)13(18)7-12(10-17)20-14/h2-7,17,19H,8-10H2,1H3
InChIKeyVOCLGIYKATVHSV-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.47
Rot. Bonds5

About 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 1478122) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID1478122
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCN(Cc1ccccc1)Cc1oc(CO)cc(=O)c1O
InChIInChI=1S/C15H17NO4/c1-16(8-11-5-3-2-4-6-11)9-14-15(19)13(18)7-12(10-17)20-14/h2-7,17,19H,8-10H2,1H3
InChIKeyVOCLGIYKATVHSV-UHFFFAOYSA-N
XLogP1.47
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 1478122) is 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is CN(Cc1ccccc1)Cc1oc(CO)cc(=O)c1O.
What is the InChIKey of 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is VOCLGIYKATVHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-16(8-11-5-3-2-4-6-11)9-14-15(19)13(18)7-12(10-17)20-14/h2-7,17,19H,8-10H2,1H3.
What are the key properties of 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 275.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 1478122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).