3-[2-(2-cyanoethoxy)ethylamino]propanenitrile

C8H13N3O — CID 13446506

IUPAC3-[2-(2-cyanoethoxy)ethylamino]propanenitrile
SMILESN#CCCNCCOCCC#N
InChIInChI=1S/C8H13N3O/c9-3-1-5-11-6-8-12-7-2-4-10/h11H,1-2,5-8H2
InChIKeyMPPUDLVRLSUXNK-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.42
Rot. Bonds7

About 3-[2-(2-cyanoethoxy)ethylamino]propanenitrile

3-[2-(2-cyanoethoxy)ethylamino]propanenitrile (PubChem CID 13446506) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-[2-(2-cyanoethoxy)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-cyanoethoxy)ethylamino]propanenitrile
PubChem CID13446506
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-[2-(2-cyanoethoxy)ethylamino]propanenitrile
SMILESN#CCCNCCOCCC#N
InChIInChI=1S/C8H13N3O/c9-3-1-5-11-6-8-12-7-2-4-10/h11H,1-2,5-8H2
InChIKeyMPPUDLVRLSUXNK-UHFFFAOYSA-N
XLogP0.42
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyanoethoxy)ethylamino]propanenitrile?
The IUPAC name of 3-[2-(2-cyanoethoxy)ethylamino]propanenitrile (CID 13446506) is 3-[2-(2-cyanoethoxy)ethylamino]propanenitrile.
What is the SMILES notation for 3-[2-(2-cyanoethoxy)ethylamino]propanenitrile?
The canonical SMILES for 3-[2-(2-cyanoethoxy)ethylamino]propanenitrile is N#CCCNCCOCCC#N.
What is the InChIKey of 3-[2-(2-cyanoethoxy)ethylamino]propanenitrile?
The InChIKey is MPPUDLVRLSUXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c9-3-1-5-11-6-8-12-7-2-4-10/h11H,1-2,5-8H2.
What are the key properties of 3-[2-(2-cyanoethoxy)ethylamino]propanenitrile?
3-[2-(2-cyanoethoxy)ethylamino]propanenitrile has a molecular weight of 167.21 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoethoxy)ethylamino]propanenitrile is sourced from PubChem (CID 13446506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).