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Azacyclonol
CAS: 115-46-8 | C18H21NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
115-46-8
Molecular Formula:
C18H21NO
Molecular Mass:
267.37 g/mol
Names and Synonyms:
Azacyclonol
4-Piperidinemethanol, α,α-diphenyl-
α,α-Diphenyl-4-piperidinemethanol
MER 17
α-(4-Piperidyl)benzhydrol
γ-Pipradol
Azacyclonol
4-(Diphenylhydroxymethyl)piperidine
4-(Hydroxydiphenylmethyl)piperidine
MDL 4829
Ataractan
Calmeran
Diphenyl-4-piperidylmethanol
Frenoton
Psychosan
Diphenyl(piperidin-4-yl)methanol
Identifiers:
SMILES:
OC(c1ccccc1)(c1ccccc1)C1CCNCC1
InChI:
InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2
Key Properties
Melting Point
160.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.37 g/mol | CAS Common Chemistry |
| 267.372 g/mol | RDKit | |
| 267.162314292 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CC=CC1)(C=2C=CC=CC2)C3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMISODWVFHHWNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160.5 °C | CAS Common Chemistry |
| Name | Azacyclonol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 2.9221000000000013 | RDKit |
| Molar Refractivity | 81.47650000000004 | RDKit |
