chempirical

3-(Octylamino)propanenitrile

C11H22N2CAS 29504-89-0182.31 g/mol

Open in Covalent MOL file
NHN
NitrileSecondary amine

Properties

Molecular formula
C11H22N2
Molar mass
182.31 g/mol
Exact mass
182.1783 Da
Boiling point
117–120 °C (at 1 Torr)
logP
2.85Crippen estimate
Polar surface area
35.8 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
9

Identifiers

CAS number
29504-89-0
SMILES
CCCCCCCCNCCC#N
InChIKey
AFXXFNVAHYRPIZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H22N2/c1-2-3-4-5-6-7-10-13-11-8-9-12/h13H,2-8,10-11H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Propanenitrile, 3-(octylamino)-
  • Propionitrile, 3-(octylamino)-
  • N-Octyl-β-aminopropionitrile
  • 3-(Octylamino)propionitrile
  • N-(2-Cyanoethyl)octylamine

Work with 3-(Octylamino)propanenitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dioctylamine1120-48-563 % similar Didecylamine1120-49-663 % similar Dihexylamine143-16-863 % similar Ditetradecylamine17361-44-363 % similar Diheptylamine2470-68-063 % similar Didodecylamine3007-31-663 % similar Octanenitrile124-12-962 % similar Decanenitrile1975-78-662 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook