3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol

C14H30N2O4 — CID 71037558

IUPAC3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol
SMILESCCN(CC)CC1OC(O)C(CN(CC)CC)OC1O
InChIInChI=1S/C14H30N2O4/c1-5-15(6-2)9-11-13(17)20-12(14(18)19-11)10-16(7-3)8-4/h11-14,17-18H,5-10H2,1-4H3
InChIKeyQOUZPTUBOXTDNZ-UHFFFAOYSA-N
MW290.40 g/mol
LogP0.09
Rot. Bonds8

About 3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol

3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol (PubChem CID 71037558) has the molecular formula C14H30N2O4 and a molecular weight of 290.40 g/mol. Its IUPAC name is 3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol.

Molecular Properties

Compound Name3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol
PubChem CID71037558
Molecular FormulaC14H30N2O4
Molecular Weight290.40 g/mol
Exact Mass290.22
IUPAC Name3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol
SMILESCCN(CC)CC1OC(O)C(CN(CC)CC)OC1O
InChIInChI=1S/C14H30N2O4/c1-5-15(6-2)9-11-13(17)20-12(14(18)19-11)10-16(7-3)8-4/h11-14,17-18H,5-10H2,1-4H3
InChIKeyQOUZPTUBOXTDNZ-UHFFFAOYSA-N
XLogP0.09
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol?
The IUPAC name of 3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol (CID 71037558) is 3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol.
What is the SMILES notation for 3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol?
The canonical SMILES for 3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol is CCN(CC)CC1OC(O)C(CN(CC)CC)OC1O.
What is the InChIKey of 3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol?
The InChIKey is QOUZPTUBOXTDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O4/c1-5-15(6-2)9-11-13(17)20-12(14(18)19-11)10-16(7-3)8-4/h11-14,17-18H,5-10H2,1-4H3.
What are the key properties of 3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol?
3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol has a molecular weight of 290.40 g/mol, XLogP of 0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(diethylaminomethyl)-1,4-dioxane-2,5-diol is sourced from PubChem (CID 71037558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).