3-methyl-2-(tetradecylamino)but-2-enenitrile

C19H36N2 — CID 141459237

IUPAC3-methyl-2-(tetradecylamino)but-2-enenitrile
SMILESCCCCCCCCCCCCCCNC(C#N)=C(C)C
InChIInChI=1S/C19H36N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19(17-20)18(2)3/h21H,4-16H2,1-3H3
InChIKeyNATMDAQKYDBFPH-UHFFFAOYSA-N
MW292.51 g/mol
LogP6.09
Rot. Bonds14

About 3-methyl-2-(tetradecylamino)but-2-enenitrile

3-methyl-2-(tetradecylamino)but-2-enenitrile (PubChem CID 141459237) has the molecular formula C19H36N2 and a molecular weight of 292.51 g/mol. Its IUPAC name is 3-methyl-2-(tetradecylamino)but-2-enenitrile.

Molecular Properties

Compound Name3-methyl-2-(tetradecylamino)but-2-enenitrile
PubChem CID141459237
Molecular FormulaC19H36N2
Molecular Weight292.51 g/mol
Exact Mass292.29
IUPAC Name3-methyl-2-(tetradecylamino)but-2-enenitrile
SMILESCCCCCCCCCCCCCCNC(C#N)=C(C)C
InChIInChI=1S/C19H36N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19(17-20)18(2)3/h21H,4-16H2,1-3H3
InChIKeyNATMDAQKYDBFPH-UHFFFAOYSA-N
XLogP6.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-icosylacetamide
CID 87316751
1-(cyanomethyl)-3-pentylurea
CID 108864748
2-(nonylamino)acetonitrile
CID 151643365
N-nonadecylacetamide
CID 54574805
N-hexylacetamide
CID 24129
N-pentadecylacetamide
CID 12009452
N-(4-cyanobutyl)octanamide
CID 63284822
2-(hexylamino)acetonitrile;hydrochloride
CID 22259892
3-cyano-2-methyl-N-octylbut-3-enamide
CID 23452231
N,N'-diheptyloxamide
CID 3417538
(Z)-N-carbamoyl-2-cyano-3-(heptylamino)but-2-enamide
CID 99902784
2-(dodecylamino)acetonitrile;sulfuric acid
CID 172697607

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(tetradecylamino)but-2-enenitrile?
The IUPAC name of 3-methyl-2-(tetradecylamino)but-2-enenitrile (CID 141459237) is 3-methyl-2-(tetradecylamino)but-2-enenitrile.
What is the SMILES notation for 3-methyl-2-(tetradecylamino)but-2-enenitrile?
The canonical SMILES for 3-methyl-2-(tetradecylamino)but-2-enenitrile is CCCCCCCCCCCCCCNC(C#N)=C(C)C.
What is the InChIKey of 3-methyl-2-(tetradecylamino)but-2-enenitrile?
The InChIKey is NATMDAQKYDBFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19(17-20)18(2)3/h21H,4-16H2,1-3H3.
What are the key properties of 3-methyl-2-(tetradecylamino)but-2-enenitrile?
3-methyl-2-(tetradecylamino)but-2-enenitrile has a molecular weight of 292.51 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(tetradecylamino)but-2-enenitrile is sourced from PubChem (CID 141459237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).