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

C12H21NO2 — CID 102648446

IUPAC2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpentan-1-one
SMILESCC(C)CC(CN)C(=O)C1=CCCCO1
InChIInChI=1S/C12H21NO2/c1-9(2)7-10(8-13)12(14)11-5-3-4-6-15-11/h5,9-10H,3-4,6-8,13H2,1-2H3
InChIKeyCAXZEUAOAVJAGI-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.87
Rot. Bonds5

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

2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpentan-1-one (PubChem CID 102648446) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpentan-1-one
PubChem CID102648446
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpentan-1-one
SMILESCC(C)CC(CN)C(=O)C1=CCCCO1
InChIInChI=1S/C12H21NO2/c1-9(2)7-10(8-13)12(14)11-5-3-4-6-15-11/h5,9-10H,3-4,6-8,13H2,1-2H3
InChIKeyCAXZEUAOAVJAGI-UHFFFAOYSA-N
XLogP1.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.87
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)-4-methylpentan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpentan-1-one (CID 102648446) is 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpentan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpentan-1-one is CC(C)CC(CN)C(=O)C1=CCCCO1.
What is the InChIKey of 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpentan-1-one?
The InChIKey is CAXZEUAOAVJAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)7-10(8-13)12(14)11-5-3-4-6-15-11/h5,9-10H,3-4,6-8,13H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpentan-1-one?
2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylpentan-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.87, 5 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)-4-methylpentan-1-one is sourced from PubChem (CID 102648446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).