3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile

C14H30N4O4 — CID 89185681

IUPAC3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile
SMILESN#CCCOCC(COCCN)(COCCN)COCCN
InChIInChI=1S/C14H30N4O4/c15-2-1-6-19-10-14(11-20-7-3-16,12-21-8-4-17)13-22-9-5-18/h1,3-13,16-18H2
InChIKeyUEZFQABPYOTEQM-UHFFFAOYSA-N
MW318.42 g/mol
LogP-1.17
Rot. Bonds16

About 3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile

3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile (PubChem CID 89185681) has the molecular formula C14H30N4O4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile
PubChem CID89185681
Molecular FormulaC14H30N4O4
Molecular Weight318.42 g/mol
Exact Mass318.23
IUPAC Name3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile
SMILESN#CCCOCC(COCCN)(COCCN)COCCN
InChIInChI=1S/C14H30N4O4/c15-2-1-6-19-10-14(11-20-7-3-16,12-21-8-4-17)13-22-9-5-18/h1,3-13,16-18H2
InChIKeyUEZFQABPYOTEQM-UHFFFAOYSA-N
XLogP-1.17
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
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-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile?
The IUPAC name of 3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile (CID 89185681) is 3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile.
What is the SMILES notation for 3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile?
The canonical SMILES for 3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile is N#CCCOCC(COCCN)(COCCN)COCCN.
What is the InChIKey of 3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile?
The InChIKey is UEZFQABPYOTEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O4/c15-2-1-6-19-10-14(11-20-7-3-16,12-21-8-4-17)13-22-9-5-18/h1,3-13,16-18H2.
What are the key properties of 3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile?
3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile has a molecular weight of 318.42 g/mol, XLogP of -1.17, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile is sourced from PubChem (CID 89185681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).