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

C11H22N2O2 — CID 63628600

IUPAC3-[3,3-diethoxypropyl(methyl)amino]propanenitrile
SMILESCCOC(CCN(C)CCC#N)OCC
InChIInChI=1S/C11H22N2O2/c1-4-14-11(15-5-2)7-10-13(3)9-6-8-12/h11H,4-7,9-10H2,1-3H3
InChIKeyTZFUKPJZRHIYHZ-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.62
Rot. Bonds9

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

3-[3,3-diethoxypropyl(methyl)amino]propanenitrile (PubChem CID 63628600) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-[3,3-diethoxypropyl(methyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[3,3-diethoxypropyl(methyl)amino]propanenitrile
PubChem CID63628600
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name3-[3,3-diethoxypropyl(methyl)amino]propanenitrile
SMILESCCOC(CCN(C)CCC#N)OCC
InChIInChI=1S/C11H22N2O2/c1-4-14-11(15-5-2)7-10-13(3)9-6-8-12/h11H,4-7,9-10H2,1-3H3
InChIKeyTZFUKPJZRHIYHZ-UHFFFAOYSA-N
XLogP1.62
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3,3-diethoxypropyl(methyl)amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-diethoxypropyl(methyl)amino]propanenitrile?
The IUPAC name of 3-[3,3-diethoxypropyl(methyl)amino]propanenitrile (CID 63628600) is 3-[3,3-diethoxypropyl(methyl)amino]propanenitrile.
What is the SMILES notation for 3-[3,3-diethoxypropyl(methyl)amino]propanenitrile?
The canonical SMILES for 3-[3,3-diethoxypropyl(methyl)amino]propanenitrile is CCOC(CCN(C)CCC#N)OCC.
What is the InChIKey of 3-[3,3-diethoxypropyl(methyl)amino]propanenitrile?
The InChIKey is TZFUKPJZRHIYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-4-14-11(15-5-2)7-10-13(3)9-6-8-12/h11H,4-7,9-10H2,1-3H3.
What are the key properties of 3-[3,3-diethoxypropyl(methyl)amino]propanenitrile?
3-[3,3-diethoxypropyl(methyl)amino]propanenitrile has a molecular weight of 214.31 g/mol, XLogP of 1.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-diethoxypropyl(methyl)amino]propanenitrile is sourced from PubChem (CID 63628600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).