4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one

C14H25NO2 — CID 102648394

IUPAC4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one
SMILESCCCC(CCN)CCC(=O)C1=CCCCO1
InChIInChI=1S/C14H25NO2/c1-2-5-12(9-10-15)7-8-13(16)14-6-3-4-11-17-14/h6,12H,2-5,7-11,15H2,1H3
InChIKeyJSGBGDXNADGETE-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.80
Rot. Bonds8

About 4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one

4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one (PubChem CID 102648394) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one
PubChem CID102648394
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one
SMILESCCCC(CCN)CCC(=O)C1=CCCCO1
InChIInChI=1S/C14H25NO2/c1-2-5-12(9-10-15)7-8-13(16)14-6-3-4-11-17-14/h6,12H,2-5,7-11,15H2,1H3
InChIKeyJSGBGDXNADGETE-UHFFFAOYSA-N
XLogP2.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one (CID 102648394) is 4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one is CCCC(CCN)CCC(=O)C1=CCCCO1.
What is the InChIKey of 4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one?
The InChIKey is JSGBGDXNADGETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-2-5-12(9-10-15)7-8-13(16)14-6-3-4-11-17-14/h6,12H,2-5,7-11,15H2,1H3.
What are the key properties of 4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one?
4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one has a molecular weight of 239.36 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one is sourced from PubChem (CID 102648394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).