3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile

C12H24N2O2 — CID 63628604

IUPAC3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile
SMILESCCOC(CCN(CC)CCC#N)OCC
InChIInChI=1S/C12H24N2O2/c1-4-14(10-7-9-13)11-8-12(15-5-2)16-6-3/h12H,4-8,10-11H2,1-3H3
InChIKeyUQSJPIRMZXCPII-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.01
Rot. Bonds10

About 3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile

3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile (PubChem CID 63628604) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile
PubChem CID63628604
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile
SMILESCCOC(CCN(CC)CCC#N)OCC
InChIInChI=1S/C12H24N2O2/c1-4-14(10-7-9-13)11-8-12(15-5-2)16-6-3/h12H,4-8,10-11H2,1-3H3
InChIKeyUQSJPIRMZXCPII-UHFFFAOYSA-N
XLogP2.01
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile?
The IUPAC name of 3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile (CID 63628604) is 3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile.
What is the SMILES notation for 3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile?
The canonical SMILES for 3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile is CCOC(CCN(CC)CCC#N)OCC.
What is the InChIKey of 3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile?
The InChIKey is UQSJPIRMZXCPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-4-14(10-7-9-13)11-8-12(15-5-2)16-6-3/h12H,4-8,10-11H2,1-3H3.
What are the key properties of 3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile?
3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile has a molecular weight of 228.34 g/mol, XLogP of 2.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile is sourced from PubChem (CID 63628604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).