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Molecule
3-(Cyclohexylamino)Propanenitrile
CAS: 702-03-4 · C9H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 702-03-4
- Molecular Formula
- C9H16N2
- Molecular Mass
- 152.24 g/mol
Identifiers
CAS Registry Number
702-03-4
SMILES
N#CCCNC1CCCCC1
InChI Key
OLUJYRYCQHJDKJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H16N2/c10-7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-6,8H2
Names and Synonyms
- 3-(Cyclohexylamino)Propanenitrile Systematic Name
- Propanenitrile, 3-(cyclohexylamino)- Synonym
- Propionitrile, 3-(cyclohexylamino)- Synonym
- 3-(Cyclohexylamino)propanenitrile Synonym
- N-(2-Cyanoethyl)cyclohexylamine Synonym
- 3-(Cyclohexylamino)propionitrile Synonym
- N-(2-Cyanoethyl)-N-cyclohexylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.24 g/mol | CAS Common Chemistry |
| 152.24099999999996 g/mol | RDKit | |
| 152.241 g/mol | RDKit | |
| Canonical SMILES | N#CCCNC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H16N2/c10-7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-6,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OLUJYRYCQHJDKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Cyclohexylamino)propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.82 Ų | RDKit |
| LogP | 1.82238 | RDKit |
| 1.8224 | RDKit | |
| Molar Refractivity | 45.10570000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 152.131348512 g/mol | RDKit |
| Boiling Point | 149-151 °C @ 11 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 = 152.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16N2.
