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Molecule
1,2,3,4,5,6,7,8-Octahydroacridine
CAS: 1658-08-8 · C13H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1658-08-8
- Molecular Formula
- C13H17N
- Molecular Mass
- 187.29 g/mol
Identifiers
CAS Registry Number
1658-08-8
SMILES
c1c2c(nc3c1CCCC3)CCCC2
InChI Key
LLCXJIQXTXEQID-UHFFFAOYSA-N
InChI
InChI=1S/C13H17N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h9H,1-8H2
Names and Synonyms
- 1,2,3,4,5,6,7,8-Octahydroacridine Systematic Name
- Acridine, 1,2,3,4,5,6,7,8-octahydro- Synonym
- 1,2,3,4,5,6,7,8-Octahydroacridine Synonym
- Octahydroacridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.29 g/mol | CAS Common Chemistry |
| 187.28599999999994 g/mol | RDKit | |
| 187.286 g/mol | RDKit | |
| Canonical SMILES | N=1C2=C(C=C3C1CCCC3)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h9H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LLCXJIQXTXEQID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69 °C | CAS Common Chemistry |
| Name | 1,2,3,4,5,6,7,8-Octahydroacridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.839200000000001 | RDKit |
| 2.8392 | RDKit | |
| Molar Refractivity | 57.521000000000036 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 187.136099544 g/mol | RDKit |
| Boiling Point | 191-192 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 187.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17N.
