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

C12H24N2O2 — CID 63628785

IUPAC3-[3,3-diethoxypropyl(methyl)amino]butanenitrile
SMILESCCOC(CCN(C)C(C)CC#N)OCC
InChIInChI=1S/C12H24N2O2/c1-5-15-12(16-6-2)8-10-14(4)11(3)7-9-13/h11-12H,5-8,10H2,1-4H3
InChIKeyTWOVIEDYVWWULA-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.01
Rot. Bonds9

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

3-[3,3-diethoxypropyl(methyl)amino]butanenitrile (PubChem CID 63628785) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-[3,3-diethoxypropyl(methyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[3,3-diethoxypropyl(methyl)amino]butanenitrile
PubChem CID63628785
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-[3,3-diethoxypropyl(methyl)amino]butanenitrile
SMILESCCOC(CCN(C)C(C)CC#N)OCC
InChIInChI=1S/C12H24N2O2/c1-5-15-12(16-6-2)8-10-14(4)11(3)7-9-13/h11-12H,5-8,10H2,1-4H3
InChIKeyTWOVIEDYVWWULA-UHFFFAOYSA-N
XLogP2.01
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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(methyl)amino]butanenitrile?
The IUPAC name of 3-[3,3-diethoxypropyl(methyl)amino]butanenitrile (CID 63628785) is 3-[3,3-diethoxypropyl(methyl)amino]butanenitrile.
What is the SMILES notation for 3-[3,3-diethoxypropyl(methyl)amino]butanenitrile?
The canonical SMILES for 3-[3,3-diethoxypropyl(methyl)amino]butanenitrile is CCOC(CCN(C)C(C)CC#N)OCC.
What is the InChIKey of 3-[3,3-diethoxypropyl(methyl)amino]butanenitrile?
The InChIKey is TWOVIEDYVWWULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-5-15-12(16-6-2)8-10-14(4)11(3)7-9-13/h11-12H,5-8,10H2,1-4H3.
What are the key properties of 3-[3,3-diethoxypropyl(methyl)amino]butanenitrile?
3-[3,3-diethoxypropyl(methyl)amino]butanenitrile has a molecular weight of 228.34 g/mol, XLogP of 2.01, 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]butanenitrile is sourced from PubChem (CID 63628785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).