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

C9H16N2O — CID 114467479

IUPAC3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile
SMILESC=C(C)COCCNCCC#N
InChIInChI=1S/C9H16N2O/c1-9(2)8-12-7-6-11-5-3-4-10/h11H,1,3,5-8H2,2H3
InChIKeyZEMISVBKSHEJMD-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.08
Rot. Bonds7

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

3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile (PubChem CID 114467479) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile
PubChem CID114467479
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile
SMILESC=C(C)COCCNCCC#N
InChIInChI=1S/C9H16N2O/c1-9(2)8-12-7-6-11-5-3-4-10/h11H,1,3,5-8H2,2H3
InChIKeyZEMISVBKSHEJMD-UHFFFAOYSA-N
XLogP1.08
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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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Related Compounds

3,3,3-Trifluoro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]propanenitrile
CID 103367609
N-(2-fluoroethyl)-2-(2-methylprop-2-enoxy)ethanamine
CID 114467132
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]propan-1-amine
CID 114467702
N-ethyl-2-(2-methylprop-2-enoxy)ethanamine
CID 62336670
2-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine
CID 87899351
N-[2-(2-methylprop-2-enoxy)ethyl]propan-1-amine
CID 62335739
N-methyl-2-(2-methylprop-2-enoxy)propan-1-amine
CID 62337990
N-[2-(3-methylbut-2-enoxy)ethyl]propan-1-amine
CID 62338616
N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine
CID 62342401
N-[2-(2-methylidenebutoxy)ethyl]propan-1-amine
CID 66045502
3-[2-(Ethylaminomethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile
CID 103070596
2-(3-methoxypropoxy)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 103179558

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile?
The IUPAC name of 3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile (CID 114467479) is 3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile.
What is the SMILES notation for 3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile?
The canonical SMILES for 3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile is C=C(C)COCCNCCC#N.
What is the InChIKey of 3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile?
The InChIKey is ZEMISVBKSHEJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(2)8-12-7-6-11-5-3-4-10/h11H,1,3,5-8H2,2H3.
What are the key properties of 3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile?
3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile has a molecular weight of 168.24 g/mol, XLogP of 1.08, 7 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]propanenitrile is sourced from PubChem (CID 114467479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).