3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine

C26H49NO9 — CID 172549146

IUPAC3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine
SMILESCC1(C)OCC(COCC(CN)(COCC2COC(C)(C)OC2)COCC2COC(C)(C)OC2)CO1
InChIInChI=1S/C26H49NO9/c1-23(2)31-10-20(11-32-23)7-28-17-26(16-27,18-29-8-21-12-33-24(3,4)34-13-21)19-30-9-22-14-35-25(5,6)36-15-22/h20-22H,7-19,27H2,1-6H3
InChIKeyMILXOWZPWMWTBZ-UHFFFAOYSA-N
MW519.68 g/mol
LogP2.18
Rot. Bonds13

About 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine

3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine (PubChem CID 172549146) has the molecular formula C26H49NO9 and a molecular weight of 519.68 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine
PubChem CID172549146
Molecular FormulaC26H49NO9
Molecular Weight519.68 g/mol
Exact Mass519.34
IUPAC Name3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine
SMILESCC1(C)OCC(COCC(CN)(COCC2COC(C)(C)OC2)COCC2COC(C)(C)OC2)CO1
InChIInChI=1S/C26H49NO9/c1-23(2)31-10-20(11-32-23)7-28-17-26(16-27,18-29-8-21-12-33-24(3,4)34-13-21)19-30-9-22-14-35-25(5,6)36-15-22/h20-22H,7-19,27H2,1-6H3
InChIKeyMILXOWZPWMWTBZ-UHFFFAOYSA-N
XLogP2.18
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine with MolForge

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Related Compounds

3-[(2,2-Dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine
CID 172549169
3-[(2,2-Dimethyl-1,3-dioxan-5-yl)oxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)oxymethyl]propan-1-amine
CID 172549190
5,5'-(((2-(Azidomethyl)-2-(((2,2-dimethyl-1,3-dioxan-5-yl)methoxy)methyl)propane-1,3-diyl)bis(oxy))bis(methylene))bis(2,2-dimethyl-1,3-dioxane)
CID 172549204
2-Methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986815
2-(4-Methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986953
2-Methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986955
[3-(4-Methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine
CID 116987054

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine?
The IUPAC name of 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine (CID 172549146) is 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine.
What is the SMILES notation for 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine?
The canonical SMILES for 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine is CC1(C)OCC(COCC(CN)(COCC2COC(C)(C)OC2)COCC2COC(C)(C)OC2)CO1.
What is the InChIKey of 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine?
The InChIKey is MILXOWZPWMWTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO9/c1-23(2)31-10-20(11-32-23)7-28-17-26(16-27,18-29-8-21-12-33-24(3,4)34-13-21)19-30-9-22-14-35-25(5,6)36-15-22/h20-22H,7-19,27H2,1-6H3.
What are the key properties of 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine?
3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine has a molecular weight of 519.68 g/mol, XLogP of 2.18, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propan-1-amine is sourced from PubChem (CID 172549146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).