2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one

C11H17NO3 — CID 82064030

IUPAC2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one
SMILESCC(C)CCOc1coc(CN)cc1=O
InChIInChI=1S/C11H17NO3/c1-8(2)3-4-14-11-7-15-9(6-12)5-10(11)13/h5,7-8H,3-4,6,12H2,1-2H3
InChIKeyZPLSCFQFCMXLKM-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.52
Rot. Bonds5

About 2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one

2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one (PubChem CID 82064030) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one
PubChem CID82064030
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one
SMILESCC(C)CCOc1coc(CN)cc1=O
InChIInChI=1S/C11H17NO3/c1-8(2)3-4-14-11-7-15-9(6-12)5-10(11)13/h5,7-8H,3-4,6,12H2,1-2H3
InChIKeyZPLSCFQFCMXLKM-UHFFFAOYSA-N
XLogP1.52
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Aminomethyl-5-methoxy-pyran-4-one
CID 5079829
(5-Methoxy-4-oxopyran-2-yl)methylazanium bromide
CID 14876279
2-(Aminomethyl)-5-butoxypyran-4-one
CID 82064025
1-(3-amino-4-methyl-3,4-dihydro-2H-pyran-6-yl)ethanone
CID 144746805
2-(Aminomethyl)-5-methoxy-4H-pyran-4-one--hydrogen bromide (1/1)
CID 24213127
2-(Aminomethyl)-5-propoxy-4H-pyran-4-one
CID 42625908
2-(Aminomethyl)-5-ethoxypyran-4-one
CID 82063231
2-(Aminomethyl)-5-pentoxypyran-4-one
CID 82064026
2-(Aminomethyl)-5-hexoxypyran-4-one
CID 82064027
2-(Aminomethyl)-5-heptoxypyran-4-one
CID 82064029
2-(Aminomethyl)-5-(2-methylpropoxy)pyran-4-one
CID 82064031
2-(Aminomethyl)-5-(2-methylprop-2-enoxy)pyran-4-one
CID 82064048

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one (CID 82064030) is 2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one is CC(C)CCOc1coc(CN)cc1=O.
What is the InChIKey of 2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one?
The InChIKey is ZPLSCFQFCMXLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(2)3-4-14-11-7-15-9(6-12)5-10(11)13/h5,7-8H,3-4,6,12H2,1-2H3.
What are the key properties of 2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one?
2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one has a molecular weight of 211.26 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-(3-methylbutoxy)pyran-4-one is sourced from PubChem (CID 82064030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).