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

C12H22N2O — CID 114467375

IUPAC2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile
SMILESC=C(C)COCCNCCC(C)(C)C#N
InChIInChI=1S/C12H22N2O/c1-11(2)9-15-8-7-14-6-5-12(3,4)10-13/h14H,1,5-9H2,2-4H3
InChIKeyROUNQIROHMRPJD-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.11
Rot. Bonds8

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

2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile (PubChem CID 114467375) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile
PubChem CID114467375
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile
SMILESC=C(C)COCCNCCC(C)(C)C#N
InChIInChI=1S/C12H22N2O/c1-11(2)9-15-8-7-14-6-5-12(3,4)10-13/h14H,1,5-9H2,2-4H3
InChIKeyROUNQIROHMRPJD-UHFFFAOYSA-N
XLogP2.11
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.11
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-dimethyl-N-(2-prop-2-enoxyethyl)butan-1-amine
CID 62572826
2,2-Dimethyl-6-[2-(2-methylprop-2-enoxy)ethylamino]hexanenitrile
CID 106709665
3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]butan-1-amine
CID 114465748
3,3-dimethyl-N-[2-(2-methylprop-2-enoxy)ethyl]butan-1-amine
CID 114465874
3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine
CID 114466367
4-[2-(2-Methylprop-2-enoxy)ethylamino]butanenitrile
CID 114467175
2-Methyl-3-[2-(2-methylprop-2-enoxy)ethylamino]propanenitrile
CID 114467186
2-[2-(2-Methylprop-2-enoxy)ethylamino]propanenitrile
CID 114467286
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
2-[1-[[2-(2-Methylprop-2-enoxy)ethylamino]methyl]cyclopropyl]acetonitrile
CID 114467714

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile (CID 114467375) is 2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile is C=C(C)COCCNCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile?
The InChIKey is ROUNQIROHMRPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-11(2)9-15-8-7-14-6-5-12(3,4)10-13/h14H,1,5-9H2,2-4H3.
What are the key properties of 2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile?
2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile has a molecular weight of 210.32 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]butanenitrile is sourced from PubChem (CID 114467375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).