2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one

C15H17NO4 — CID 60685068

IUPAC2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CN(CCO)Cc2ccccc2)occ1O
InChIInChI=1S/C15H17NO4/c17-7-6-16(9-12-4-2-1-3-5-12)10-13-8-14(18)15(19)11-20-13/h1-5,8,11,17,19H,6-7,9-10H2
InChIKeyGVMAOQYVKANZST-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.34
Rot. Bonds6

About 2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one

2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one (PubChem CID 60685068) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
PubChem CID60685068
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CN(CCO)Cc2ccccc2)occ1O
InChIInChI=1S/C15H17NO4/c17-7-6-16(9-12-4-2-1-3-5-12)10-13-8-14(18)15(19)11-20-13/h1-5,8,11,17,19H,6-7,9-10H2
InChIKeyGVMAOQYVKANZST-UHFFFAOYSA-N
XLogP1.34
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one (CID 60685068) is 2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one is O=c1cc(CN(CCO)Cc2ccccc2)occ1O.
What is the InChIKey of 2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
The InChIKey is GVMAOQYVKANZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-7-6-16(9-12-4-2-1-3-5-12)10-13-8-14(18)15(19)11-20-13/h1-5,8,11,17,19H,6-7,9-10H2.
What are the key properties of 2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one has a molecular weight of 275.30 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 60685068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).