4-(dihexylamino)but-2-ynenitrile

C16H28N2 — CID 54276890

IUPAC4-(dihexylamino)but-2-ynenitrile
SMILESCCCCCCN(CC#CC#N)CCCCCC
InChIInChI=1S/C16H28N2/c1-3-5-7-10-14-18(16-12-9-13-17)15-11-8-6-4-2/h3-8,10-11,14-16H2,1-2H3
InChIKeyROAGQCYAZLIHEJ-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.98
Rot. Bonds11

About 4-(dihexylamino)but-2-ynenitrile

4-(dihexylamino)but-2-ynenitrile (PubChem CID 54276890) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-(dihexylamino)but-2-ynenitrile.

Molecular Properties

Compound Name4-(dihexylamino)but-2-ynenitrile
PubChem CID54276890
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name4-(dihexylamino)but-2-ynenitrile
SMILESCCCCCCN(CC#CC#N)CCCCCC
InChIInChI=1S/C16H28N2/c1-3-5-7-10-14-18(16-12-9-13-17)15-11-8-6-4-2/h3-8,10-11,14-16H2,1-2H3
InChIKeyROAGQCYAZLIHEJ-UHFFFAOYSA-N
XLogP3.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[cyanomethyl(pentyl)amino]acetonitrile
CID 88709029
N-dodecyl-N-propylpentadecan-1-amine;tridecane
CID 177194050
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N,N-dipentylpentan-1-amine;hydrate
CID 156801056
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683

Frequently Asked Questions

What is the IUPAC name of 4-(dihexylamino)but-2-ynenitrile?
The IUPAC name of 4-(dihexylamino)but-2-ynenitrile (CID 54276890) is 4-(dihexylamino)but-2-ynenitrile.
What is the SMILES notation for 4-(dihexylamino)but-2-ynenitrile?
The canonical SMILES for 4-(dihexylamino)but-2-ynenitrile is CCCCCCN(CC#CC#N)CCCCCC.
What is the InChIKey of 4-(dihexylamino)but-2-ynenitrile?
The InChIKey is ROAGQCYAZLIHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-3-5-7-10-14-18(16-12-9-13-17)15-11-8-6-4-2/h3-8,10-11,14-16H2,1-2H3.
What are the key properties of 4-(dihexylamino)but-2-ynenitrile?
4-(dihexylamino)but-2-ynenitrile has a molecular weight of 248.41 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihexylamino)but-2-ynenitrile is sourced from PubChem (CID 54276890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).