3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile

C16H26N4O4 — CID 89076594

IUPAC3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile
SMILESN#CCCOCC(COCCN)(COCCC#N)COCCC#N
InChIInChI=1S/C16H26N4O4/c17-4-1-8-21-12-16(15-24-11-7-20,13-22-9-2-5-18)14-23-10-3-6-19/h1-3,7-15,20H2
InChIKeyVKTQQJRCARJQGO-UHFFFAOYSA-N
MW338.41 g/mol
LogP0.74
Rot. Bonds16

About 3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile

3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile (PubChem CID 89076594) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile
PubChem CID89076594
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile
SMILESN#CCCOCC(COCCN)(COCCC#N)COCCC#N
InChIInChI=1S/C16H26N4O4/c17-4-1-8-21-12-16(15-24-11-7-20,13-22-9-2-5-18)14-23-10-3-6-19/h1-3,7-15,20H2
InChIKeyVKTQQJRCARJQGO-UHFFFAOYSA-N
XLogP0.74
TPSA134.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile?
The IUPAC name of 3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile (CID 89076594) is 3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile.
What is the SMILES notation for 3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile?
The canonical SMILES for 3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile is N#CCCOCC(COCCN)(COCCC#N)COCCC#N.
What is the InChIKey of 3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile?
The InChIKey is VKTQQJRCARJQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4/c17-4-1-8-21-12-16(15-24-11-7-20,13-22-9-2-5-18)14-23-10-3-6-19/h1-3,7-15,20H2.
What are the key properties of 3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile?
3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile has a molecular weight of 338.41 g/mol, XLogP of 0.74, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile is sourced from PubChem (CID 89076594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).