2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one

C11H19NO2 — CID 102648363

IUPAC2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one
SMILESCC(C)C(CN)C(=O)C1=CCCCO1
InChIInChI=1S/C11H19NO2/c1-8(2)9(7-12)11(13)10-5-3-4-6-14-10/h5,8-9H,3-4,6-7,12H2,1-2H3
InChIKeyFRFOBOLDBPPBIM-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.48
Rot. Bonds4

About 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one

2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one (PubChem CID 102648363) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one
PubChem CID102648363
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one
SMILESCC(C)C(CN)C(=O)C1=CCCCO1
InChIInChI=1S/C11H19NO2/c1-8(2)9(7-12)11(13)10-5-3-4-6-14-10/h5,8-9H,3-4,6-7,12H2,1-2H3
InChIKeyFRFOBOLDBPPBIM-UHFFFAOYSA-N
XLogP1.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one (CID 102648363) is 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one is CC(C)C(CN)C(=O)C1=CCCCO1.
What is the InChIKey of 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one?
The InChIKey is FRFOBOLDBPPBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(2)9(7-12)11(13)10-5-3-4-6-14-10/h5,8-9H,3-4,6-7,12H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one?
2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one is sourced from PubChem (CID 102648363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).