3-[2-cyanoethyl(hexyl)amino]propanenitrile

C12H21N3 — CID 16733110

IUPAC3-[2-cyanoethyl(hexyl)amino]propanenitrile
SMILESCCCCCCN(CCC#N)CCC#N
InChIInChI=1S/C12H21N3/c1-2-3-4-5-10-15(11-6-8-13)12-7-9-14/h2-7,10-12H2,1H3
InChIKeyBJWVIDWUQRPYFC-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.70
Rot. Bonds9

About 3-[2-cyanoethyl(hexyl)amino]propanenitrile

3-[2-cyanoethyl(hexyl)amino]propanenitrile (PubChem CID 16733110) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-[2-cyanoethyl(hexyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl(hexyl)amino]propanenitrile
PubChem CID16733110
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name3-[2-cyanoethyl(hexyl)amino]propanenitrile
SMILESCCCCCCN(CCC#N)CCC#N
InChIInChI=1S/C12H21N3/c1-2-3-4-5-10-15(11-6-8-13)12-7-9-14/h2-7,10-12H2,1H3
InChIKeyBJWVIDWUQRPYFC-UHFFFAOYSA-N
XLogP2.70
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

16-(dihexadecylamino)hexadecanenitrile
CID 139661963
3-[dodecyl(2-methylpropyl)amino]propanenitrile
CID 63517908
3-[2-methylpropyl(octyl)amino]propanenitrile
CID 63516603
N-dodecyl-N-propylpentadecan-1-amine;tridecane
CID 177194050
N,N'-didodecyl-N,N'-dioctylhexane-1,6-diamine
CID 154294870
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dihexyloctan-1-amine
CID 21418080
N,N-dipentylpentan-1-amine;hydrate
CID 156801056
N,N-dipentylhexadecan-1-amine
CID 139723811

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(hexyl)amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl(hexyl)amino]propanenitrile (CID 16733110) is 3-[2-cyanoethyl(hexyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl(hexyl)amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl(hexyl)amino]propanenitrile is CCCCCCN(CCC#N)CCC#N.
What is the InChIKey of 3-[2-cyanoethyl(hexyl)amino]propanenitrile?
The InChIKey is BJWVIDWUQRPYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-2-3-4-5-10-15(11-6-8-13)12-7-9-14/h2-7,10-12H2,1H3.
What are the key properties of 3-[2-cyanoethyl(hexyl)amino]propanenitrile?
3-[2-cyanoethyl(hexyl)amino]propanenitrile has a molecular weight of 207.32 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(hexyl)amino]propanenitrile is sourced from PubChem (CID 16733110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).