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

C23H43NO9 — CID 172549190

IUPAC3-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)oxymethyl]propan-1-amine
SMILESCC1(C)OCC(OCC(CN)(COC2COC(C)(C)OC2)COC2COC(C)(C)OC2)CO1
InChIInChI=1S/C23H43NO9/c1-20(2)28-7-17(8-29-20)25-14-23(13-24,15-26-18-9-30-21(3,4)31-10-18)16-27-19-11-32-22(5,6)33-12-19/h17-19H,7-16,24H2,1-6H3
InChIKeyBGPHHENJNQMZDJ-UHFFFAOYSA-N
MW477.60 g/mol
LogP1.44
Rot. Bonds10

About 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

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 (PubChem CID 172549190) has the molecular formula C23H43NO9 and a molecular weight of 477.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)oxymethyl]propan-1-amine
PubChem CID172549190
Molecular FormulaC23H43NO9
Molecular Weight477.60 g/mol
Exact Mass477.29
IUPAC Name3-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)oxymethyl]propan-1-amine
SMILESCC1(C)OCC(OCC(CN)(COC2COC(C)(C)OC2)COC2COC(C)(C)OC2)CO1
InChIInChI=1S/C23H43NO9/c1-20(2)28-7-17(8-29-20)25-14-23(13-24,15-26-18-9-30-21(3,4)31-10-18)16-27-19-11-32-22(5,6)33-12-19/h17-19H,7-16,24H2,1-6H3
InChIKeyBGPHHENJNQMZDJ-UHFFFAOYSA-N
XLogP1.44
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OCC(OCC(CN)(COC2COC(C)(C)OC2)COC2COC(C)(C)OC2)CO1.
What is the InChIKey of 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?
The InChIKey is BGPHHENJNQMZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO9/c1-20(2)28-7-17(8-29-20)25-14-23(13-24,15-26-18-9-30-21(3,4)31-10-18)16-27-19-11-32-22(5,6)33-12-19/h17-19H,7-16,24H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 477.60 g/mol, XLogP of 1.44, 10 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)oxy]-2,2-bis[(2,2-dimethyl-1,3-dioxan-5-yl)oxymethyl]propan-1-amine is sourced from PubChem (CID 172549190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).