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3-(Cyclohexylamino)Propanenitrile
CAS: 702-03-4 | C9H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
702-03-4
Molecular Formula:
C9H16N2
Molecular Weight:
152.24099999999996 g/mol
Names and Synonyms:
3-(Cyclohexylamino)Propanenitrile
N-(2-Cyanoethyl)-N-cyclohexylamine
3-(Cyclohexylamino)propionitrile
N-(2-Cyanoethyl)cyclohexylamine
3-(Cyclohexylamino)propanenitrile
Propionitrile, 3-(cyclohexylamino)-
Propanenitrile, 3-(cyclohexylamino)-
Identifiers:
SMILES:
N#CCCNC1CCCCC1
InChI:
InChI=1S/C9H16N2/c10-7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-6,8H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.24 g/mol | Legacy Database |
| cas-boiling-point | 149-151 °C @ Press: 11 Torr | Legacy Database | |
| cas-canonical-smile | N#CCCNC1CCCCC1 | Legacy Database | |
| cas-inchi | InChI=1S/C9H16N2/c10-7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-6,8H2 | Legacy Database | |
| cas-inchi-key | InChIKey=OLUJYRYCQHJDKJ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3-(Cyclohexylamino)propanenitrile | Legacy Database | |
| LogP | 1.82238 | RDKit | |
| Molecular | Molecular Weight | 152.24099999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.131348512 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 35.82 Ų | RDKit |
| Molar | Molar Refractivity | 45.10570000000002 | RDKit |
