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Molecule
3-(Octylamino)Propanenitrile
CAS: 29504-89-0 · C11H22N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29504-89-0
- Molecular Formula
- C11H22N2
- Molecular Mass
- 182.31 g/mol
Identifiers
CAS Registry Number
29504-89-0
SMILES
CCCCCCCCNCCC#N
InChI Key
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
Names and Synonyms
- 3-(Octylamino)Propanenitrile Synonym
- Propanenitrile, 3-(octylamino)- Synonym
- Propionitrile, 3-(octylamino)- Synonym
- 3-(Octylamino)propanenitrile Synonym
- N-Octyl-β-aminopropionitrile Synonym
- 3-(Octylamino)propionitrile Synonym
- N-(2-Cyanoethyl)octylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.31 g/mol | CAS Common Chemistry |
| 182.31099999999998 g/mol | RDKit | |
| 182.311 g/mol | RDKit | |
| Canonical SMILES | N#CCCNCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H22N2/c1-2-3-4-5-6-7-10-13-11-8-9-12/h13H,2-8,10-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AFXXFNVAHYRPIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Octylamino)propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.82 Ų | RDKit |
| LogP | 2.850180000000001 | RDKit |
| 2.8502 | RDKit | |
| Molar Refractivity | 56.475700000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 182.17829870399999 g/mol | RDKit |
| Boiling Point | 117-120 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 182.31 g/mol. Edit any field — others recompute live.
