2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile

C12H25N3O2 — CID 66270526

IUPAC2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile
SMILESCCN(CC)CCNC(C#N)CC(OC)OC
InChIInChI=1S/C12H25N3O2/c1-5-15(6-2)8-7-14-11(10-13)9-12(16-3)17-4/h11-12,14H,5-9H2,1-4H3
InChIKeyOTSFFYNGXZMRFY-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.82
Rot. Bonds10

About 2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile

2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile (PubChem CID 66270526) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile
PubChem CID66270526
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile
SMILESCCN(CC)CCNC(C#N)CC(OC)OC
InChIInChI=1S/C12H25N3O2/c1-5-15(6-2)8-7-14-11(10-13)9-12(16-3)17-4/h11-12,14H,5-9H2,1-4H3
InChIKeyOTSFFYNGXZMRFY-UHFFFAOYSA-N
XLogP0.82
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile?
The IUPAC name of 2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile (CID 66270526) is 2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile.
What is the SMILES notation for 2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile?
The canonical SMILES for 2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile is CCN(CC)CCNC(C#N)CC(OC)OC.
What is the InChIKey of 2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile?
The InChIKey is OTSFFYNGXZMRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-5-15(6-2)8-7-14-11(10-13)9-12(16-3)17-4/h11-12,14H,5-9H2,1-4H3.
What are the key properties of 2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile?
2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile has a molecular weight of 243.35 g/mol, XLogP of 0.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylamino]-4,4-dimethoxybutanenitrile is sourced from PubChem (CID 66270526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).