propyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C13H25NO4 — CID 11172981

IUPACpropyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCCOC(=O)CC1CC(CCN)OC(C)(C)O1
InChIInChI=1S/C13H25NO4/c1-4-7-16-12(15)9-11-8-10(5-6-14)17-13(2,3)18-11/h10-11H,4-9,14H2,1-3H3
InChIKeyNTHIQYWOKJRVRN-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.59
Rot. Bonds6

About propyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

propyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 11172981) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is propyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID11172981
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namepropyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCCOC(=O)CC1CC(CCN)OC(C)(C)O1
InChIInChI=1S/C13H25NO4/c1-4-7-16-12(15)9-11-8-10(5-6-14)17-13(2,3)18-11/h10-11H,4-9,14H2,1-3H3
InChIKeyNTHIQYWOKJRVRN-UHFFFAOYSA-N
XLogP1.59
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of propyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 11172981) is propyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for propyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for propyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CCCOC(=O)CC1CC(CCN)OC(C)(C)O1.
What is the InChIKey of propyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is NTHIQYWOKJRVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-7-16-12(15)9-11-8-10(5-6-14)17-13(2,3)18-11/h10-11H,4-9,14H2,1-3H3.
What are the key properties of propyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
propyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 259.35 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11172981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).