Back to Search
Molecule
Rilmenidine
CAS: 54187-04-1 · C10H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54187-04-1
- Molecular Formula
- C10H16N2O
- Molecular Mass
- 180.25 g/mol
Identifiers
CAS Registry Number
54187-04-1
SMILES
C1COC(NC(C2CC2)C2CC2)=N1
InChI Key
CQXADFVORZEARL-UHFFFAOYSA-N
InChI
InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)
Names and Synonyms
- Rilmenidine Common Name
- 2-Oxazolamine, N-(dicyclopropylmethyl)-4,5-dihydro- Synonym
- N-(Dicyclopropylmethyl)-4,5-dihydro-2-oxazolamine Synonym
- S 3341 Synonym
- Rilmenidine Synonym
- Oxaminozoline Synonym
- Rilmenidene Synonym
- NSC 664312 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.25 g/mol | CAS Common Chemistry |
| 180.25099999999998 g/mol | RDKit | |
| 180.251 g/mol | RDKit | |
| Canonical SMILES | N1=C(OCC1)NC(C2CC2)C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CQXADFVORZEARL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | Rilmenidine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 33.62 Ų | RDKit |
| LogP | 1.1507999999999994 | RDKit |
| 1.1508 | RDKit | |
| Molar Refractivity | 50.62570000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 180.126263132 g/mol | RDKit |
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
Convert
Quick conversion
MW = 180.25 g/mol. Edit any field — others recompute live.
