6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile

C13H26N2O — CID 106710004

IUPAC6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile
SMILESCOCCCN(C)CCCCC(C)(C)C#N
InChIInChI=1S/C13H26N2O/c1-13(2,12-14)8-5-6-9-15(3)10-7-11-16-4/h5-11H2,1-4H3
InChIKeyOUNVXRKWVYPODK-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.67
Rot. Bonds9

About 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile

6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile (PubChem CID 106710004) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile
PubChem CID106710004
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile
SMILESCOCCCN(C)CCCCC(C)(C)C#N
InChIInChI=1S/C13H26N2O/c1-13(2,12-14)8-5-6-9-15(3)10-7-11-16-4/h5-11H2,1-4H3
InChIKeyOUNVXRKWVYPODK-UHFFFAOYSA-N
XLogP2.67
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.67
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 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile (CID 106710004) is 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile is COCCCN(C)CCCCC(C)(C)C#N.
What is the InChIKey of 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile?
The InChIKey is OUNVXRKWVYPODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-13(2,12-14)8-5-6-9-15(3)10-7-11-16-4/h5-11H2,1-4H3.
What are the key properties of 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile?
6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile has a molecular weight of 226.36 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).