3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile

C11H20N2O — CID 114467558

IUPAC3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile
SMILESC=C(C)COCCNC(CC)CC#N
InChIInChI=1S/C11H20N2O/c1-4-11(5-6-12)13-7-8-14-9-10(2)3/h11,13H,2,4-5,7-9H2,1,3H3
InChIKeyHXWHZBAWXJJWMF-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.86
Rot. Bonds8

About 3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile

3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile (PubChem CID 114467558) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile.

Molecular Properties

Compound Name3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile
PubChem CID114467558
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile
SMILESC=C(C)COCCNC(CC)CC#N
InChIInChI=1S/C11H20N2O/c1-4-11(5-6-12)13-7-8-14-9-10(2)3/h11,13H,2,4-5,7-9H2,1,3H3
InChIKeyHXWHZBAWXJJWMF-UHFFFAOYSA-N
XLogP1.86
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.86
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 3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile?
The IUPAC name of 3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile (CID 114467558) is 3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile.
What is the SMILES notation for 3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile?
The canonical SMILES for 3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile is C=C(C)COCCNC(CC)CC#N.
What is the InChIKey of 3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile?
The InChIKey is HXWHZBAWXJJWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-4-11(5-6-12)13-7-8-14-9-10(2)3/h11,13H,2,4-5,7-9H2,1,3H3.
What are the key properties of 3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile?
3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile has a molecular weight of 196.29 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile is sourced from PubChem (CID 114467558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).