3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile

C11H22N2O — CID 65175015

IUPAC3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile
SMILESCCOCCCN(CC)CC(C)C#N
InChIInChI=1S/C11H22N2O/c1-4-13(10-11(3)9-12)7-6-8-14-5-2/h11H,4-8,10H2,1-3H3
InChIKeyWOUWIDSVWOFMRE-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.89
Rot. Bonds8

About 3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile

3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile (PubChem CID 65175015) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile
PubChem CID65175015
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile
SMILESCCOCCCN(CC)CC(C)C#N
InChIInChI=1S/C11H22N2O/c1-4-13(10-11(3)9-12)7-6-8-14-5-2/h11H,4-8,10H2,1-3H3
InChIKeyWOUWIDSVWOFMRE-UHFFFAOYSA-N
XLogP1.89
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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 3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile?
The IUPAC name of 3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile (CID 65175015) is 3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile is CCOCCCN(CC)CC(C)C#N.
What is the InChIKey of 3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile?
The InChIKey is WOUWIDSVWOFMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-4-13(10-11(3)9-12)7-6-8-14-5-2/h11H,4-8,10H2,1-3H3.
What are the key properties of 3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile?
3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile has a molecular weight of 198.31 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl(ethyl)amino]-2-methylpropanenitrile is sourced from PubChem (CID 65175015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).