4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile

C11H22N2O — CID 65251718

IUPAC4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile
SMILESCOCCCN(C)CCC(C)(C)C#N
InChIInChI=1S/C11H22N2O/c1-11(2,10-12)6-8-13(3)7-5-9-14-4/h5-9H2,1-4H3
InChIKeyXBOYGOXLKSMKRL-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.89
Rot. Bonds7

About 4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile

4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile (PubChem CID 65251718) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile
PubChem CID65251718
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile
SMILESCOCCCN(C)CCC(C)(C)C#N
InChIInChI=1S/C11H22N2O/c1-11(2,10-12)6-8-13(3)7-5-9-14-4/h5-9H2,1-4H3
InChIKeyXBOYGOXLKSMKRL-UHFFFAOYSA-N
XLogP1.89
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile (CID 65251718) is 4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile is COCCCN(C)CCC(C)(C)C#N.
What is the InChIKey of 4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile?
The InChIKey is XBOYGOXLKSMKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-11(2,10-12)6-8-13(3)7-5-9-14-4/h5-9H2,1-4H3.
What are the key properties of 4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile?
4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile has a molecular weight of 198.31 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxypropyl(methyl)amino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65251718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).