2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile

C9H16N2O — CID 114467286

IUPAC2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile
SMILESC=C(C)COCCNC(C)C#N
InChIInChI=1S/C9H16N2O/c1-8(2)7-12-5-4-11-9(3)6-10/h9,11H,1,4-5,7H2,2-3H3
InChIKeyORDHPIGWTGJLNU-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.08
Rot. Bonds6

About 2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile

2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile (PubChem CID 114467286) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile
PubChem CID114467286
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile
SMILESC=C(C)COCCNC(C)C#N
InChIInChI=1S/C9H16N2O/c1-8(2)7-12-5-4-11-9(3)6-10/h9,11H,1,4-5,7H2,2-3H3
InChIKeyORDHPIGWTGJLNU-UHFFFAOYSA-N
XLogP1.08
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile?
The IUPAC name of 2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile (CID 114467286) is 2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile?
The canonical SMILES for 2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile is C=C(C)COCCNC(C)C#N.
What is the InChIKey of 2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile?
The InChIKey is ORDHPIGWTGJLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(2)7-12-5-4-11-9(3)6-10/h9,11H,1,4-5,7H2,2-3H3.
What are the key properties of 2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile?
2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile has a molecular weight of 168.24 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile is sourced from PubChem (CID 114467286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).