1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone

C11H22N2O2 — CID 67764149

IUPAC1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone
SMILESCC(=O)C1(C(N)CCCN)CCOCC1
InChIInChI=1S/C11H22N2O2/c1-9(14)11(4-7-15-8-5-11)10(13)3-2-6-12/h10H,2-8,12-13H2,1H3
InChIKeyJPLSYNNDHDIUTB-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.44
Rot. Bonds5

About 1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone

1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone (PubChem CID 67764149) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone
PubChem CID67764149
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone
SMILESCC(=O)C1(C(N)CCCN)CCOCC1
InChIInChI=1S/C11H22N2O2/c1-9(14)11(4-7-15-8-5-11)10(13)3-2-6-12/h10H,2-8,12-13H2,1H3
InChIKeyJPLSYNNDHDIUTB-UHFFFAOYSA-N
XLogP0.44
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone?
The IUPAC name of 1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone (CID 67764149) is 1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone.
What is the SMILES notation for 1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone?
The canonical SMILES for 1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone is CC(=O)C1(C(N)CCCN)CCOCC1.
What is the InChIKey of 1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone?
The InChIKey is JPLSYNNDHDIUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-9(14)11(4-7-15-8-5-11)10(13)3-2-6-12/h10H,2-8,12-13H2,1H3.
What are the key properties of 1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone?
1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone has a molecular weight of 214.31 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,4-diaminobutyl)oxan-4-yl]ethanone is sourced from PubChem (CID 67764149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).