2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one

C13H22N2O3 — CID 79668457

IUPAC2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one
SMILESCCN(Cc1cc(=O)c(O)co1)CC(C)(C)CN
InChIInChI=1S/C13H22N2O3/c1-4-15(9-13(2,3)8-14)6-10-5-11(16)12(17)7-18-10/h5,7,17H,4,6,8-9,14H2,1-3H3
InChIKeyLMGDKLGZHJBEFX-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.15
Rot. Bonds6

About 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one

2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one (PubChem CID 79668457) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one
PubChem CID79668457
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one
SMILESCCN(Cc1cc(=O)c(O)co1)CC(C)(C)CN
InChIInChI=1S/C13H22N2O3/c1-4-15(9-13(2,3)8-14)6-10-5-11(16)12(17)7-18-10/h5,7,17H,4,6,8-9,14H2,1-3H3
InChIKeyLMGDKLGZHJBEFX-UHFFFAOYSA-N
XLogP1.15
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one (CID 79668457) is 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one is CCN(Cc1cc(=O)c(O)co1)CC(C)(C)CN.
What is the InChIKey of 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one?
The InChIKey is LMGDKLGZHJBEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-15(9-13(2,3)8-14)6-10-5-11(16)12(17)7-18-10/h5,7,17H,4,6,8-9,14H2,1-3H3.
What are the key properties of 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one?
2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one has a molecular weight of 254.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 79668457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).