4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile

C13H24N2O — CID 115699170

IUPAC4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile
SMILESC=C(C)COCCNCC(C)(C)CCC#N
InChIInChI=1S/C13H24N2O/c1-12(2)10-16-9-8-15-11-13(3,4)6-5-7-14/h15H,1,5-6,8-11H2,2-4H3
InChIKeyPLPXPQMKJLNKCS-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.50
Rot. Bonds9

About 4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile

4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile (PubChem CID 115699170) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile
PubChem CID115699170
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile
SMILESC=C(C)COCCNCC(C)(C)CCC#N
InChIInChI=1S/C13H24N2O/c1-12(2)10-16-9-8-15-11-13(3,4)6-5-7-14/h15H,1,5-6,8-11H2,2-4H3
InChIKeyPLPXPQMKJLNKCS-UHFFFAOYSA-N
XLogP2.50
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.50
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

5-(2-Ethoxyethylamino)-2,2-dimethylpentanenitrile
CID 65253918
5-(2-But-3-enoxyethylamino)-2,2-dimethylpentanenitrile
CID 106401933
2,2-Dimethyl-6-[2-(2-methylprop-2-enoxy)ethylamino]hexanenitrile
CID 106709665
3,3-dimethyl-N-[2-(2-methylprop-2-enoxy)ethyl]butan-1-amine
CID 114465874
4,4-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]pentane-1,2-diamine
CID 114466224
4-[2-(2-Methylprop-2-enoxy)ethylamino]butanenitrile
CID 114467175
2,2-Dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile
CID 114467375
3-[2-(2-Methylprop-2-enoxy)ethylamino]propanenitrile
CID 114467479
2,2-Dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile
CID 114467504
3-[2-(2-Methylprop-2-enoxy)ethylamino]pentanenitrile
CID 114467558
4-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]pentan-1-amine
CID 114467596
2-[1-[[2-(2-Methylprop-2-enoxy)ethylamino]methyl]cyclopropyl]acetonitrile
CID 114467714

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile (CID 115699170) is 4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile is C=C(C)COCCNCC(C)(C)CCC#N.
What is the InChIKey of 4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile?
The InChIKey is PLPXPQMKJLNKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-12(2)10-16-9-8-15-11-13(3,4)6-5-7-14/h15H,1,5-6,8-11H2,2-4H3.
What are the key properties of 4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile?
4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile has a molecular weight of 224.35 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[2-(2-methylprop-2-enoxy)ethylamino]pentanenitrile is sourced from PubChem (CID 115699170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).