Back to Search
Molecule
1-Benzhydrylazetidin-3-Ol
CAS: 18621-17-5 · C16H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18621-17-5
- Molecular Formula
- C16H17NO
- Molecular Mass
- 239.32 g/mol
Identifiers
CAS Registry Number
18621-17-5
SMILES
OC1CN(C(c2ccccc2)c2ccccc2)C1
InChI Key
MMAJXKGUZYDTHV-UHFFFAOYSA-N
InChI
InChI=1S/C16H17NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2
Names and Synonyms
- 1-Benzhydrylazetidin-3-Ol Systematic Name
- 3-Azetidinol, 1-(diphenylmethyl)- Synonym
- 1-(Diphenylmethyl)-3-azetidinol Synonym
- 1-Benzhydrylazetidin-3-ol Synonym
- 1-Benzhydryl-3-hydroxyazetidine Synonym
- N-(Diphenylmethyl)azetidin-3-ol Synonym
- 1-(Diphenylmethyl)-3-hydroxyazetidine Synonym
- 1-Benzhydryl-3-azetanol Synonym
- NSC 319045 Synonym
- 3-Hydroxy-1-(diphenylmethyl)azetidine Synonym
- N-(Diphenylmethyl)-3-hydroxyazetidine Synonym
- N-Benzhydryl-3-azetidinol Synonym
- N-Benzhydryl-3-hydroxyazetidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.32 g/mol | CAS Common Chemistry |
| 239.31799999999998 g/mol | RDKit | |
| 239.318 g/mol | RDKit | |
| Canonical SMILES | OC1CN(C1)C(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H17NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MMAJXKGUZYDTHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | 1-Benzhydrylazetidin-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 2.4525000000000006 | RDKit |
| 2.4525 | RDKit | |
| Molar Refractivity | 72.30680000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 239.131014164 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 = 239.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H17NO.
