Back to Search
Molecule
8-Benzyl-8-Azabicyclo[3.2.1]Octan-3-One
CAS: 28957-72-4 · C14H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28957-72-4
- Molecular Formula
- C14H17NO
- Molecular Mass
- 215.30 g/mol
Identifiers
CAS Registry Number
28957-72-4
SMILES
O=C1CC2CCC(C1)N2Cc1ccccc1
InChI Key
RSUHKGOVXMXCND-UHFFFAOYSA-N
InChI
InChI=1S/C14H17NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
Names and Synonyms
- 8-Benzyl-8-Azabicyclo[3.2.1]Octan-3-One Systematic Name
- 8-Azabicyclo[3.2.1]octan-3-one, 8-(phenylmethyl)- Synonym
- 1αH,5αH-Tropan-3-one, 9-phenyl- Synonym
- 3-Nortropanone, 8-benzyl- Synonym
- 8-(Phenylmethyl)-8-azabicyclo[3.2.1]octan-3-one Synonym
- 8-Benzyl-1αH,5αH-nortropan-3-one Synonym
- 8-Benzyl-3-nortropanone Synonym
- N-Benzylnortropinone Synonym
- 8-Benzyl-8-azabicyclo[3.2.1]octan-3-one Synonym
- N-Benzyl-3-tropinone Synonym
- N-Benzyltropinone Synonym
- 8-Benzyltropinone Synonym
- 8-Benzylbicyclo[3.2.1]octan-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.30 g/mol | CAS Common Chemistry |
| 215.29600000000002 g/mol | RDKit | |
| 215.296 g/mol | RDKit | |
| Canonical SMILES | O=C1CC2N(CC=3C=CC=CC3)C(C1)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RSUHKGOVXMXCND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111.5 °C | CAS Common Chemistry |
| Name | 8-Benzyl-8-azabicyclo[3.2.1]octan-3-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.3825000000000003 | RDKit |
| 2.3825 | RDKit | |
| Molar Refractivity | 63.036000000000044 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 215.131014164 g/mol | RDKit |
| Boiling Point | 161-168 °C @ 0.25 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
Convert
Quick conversion
MW = 215.30 g/mol. Edit any field — others recompute live.
