3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile

C9H16N2O — CID 63286824

IUPAC3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile
SMILESC=CCN(CCC#N)CCOC
InChIInChI=1S/C9H16N2O/c1-3-6-11(7-4-5-10)8-9-12-2/h3H,1,4,6-9H2,2H3
InChIKeyXIDFGWZKZRJGAH-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.03
Rot. Bonds7

About 3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile

3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile (PubChem CID 63286824) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile
PubChem CID63286824
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile
SMILESC=CCN(CCC#N)CCOC
InChIInChI=1S/C9H16N2O/c1-3-6-11(7-4-5-10)8-9-12-2/h3H,1,4,6-9H2,2H3
InChIKeyXIDFGWZKZRJGAH-UHFFFAOYSA-N
XLogP1.03
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile?
The IUPAC name of 3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile (CID 63286824) is 3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile?
The canonical SMILES for 3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile is C=CCN(CCC#N)CCOC.
What is the InChIKey of 3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile?
The InChIKey is XIDFGWZKZRJGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-6-11(7-4-5-10)8-9-12-2/h3H,1,4,6-9H2,2H3.
What are the key properties of 3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile?
3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile has a molecular weight of 168.24 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl(prop-2-enyl)amino]propanenitrile is sourced from PubChem (CID 63286824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).