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Molecule
Azacyclonol
CAS: 115-46-8 · C18H21NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 115-46-8
- Molecular Formula
- C18H21NO
- Molecular Mass
- 267.37 g/mol
Identifiers
CAS Registry Number
115-46-8
SMILES
OC(c1ccccc1)(c1ccccc1)C1CCNCC1
InChI Key
ZMISODWVFHHWNR-UHFFFAOYSA-N
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
Names and Synonyms
- Azacyclonol Synonym
- 4-Piperidinemethanol, α,α-diphenyl- Synonym
- α,α-Diphenyl-4-piperidinemethanol Synonym
- MER 17 Synonym
- α-(4-Piperidyl)benzhydrol Synonym
- γ-Pipradol Synonym
- Azacyclonol Synonym
- 4-(Diphenylhydroxymethyl)piperidine Synonym
- 4-(Hydroxydiphenylmethyl)piperidine Synonym
- MDL 4829 Synonym
- Ataractan Synonym
- Calmeran Synonym
- Diphenyl-4-piperidylmethanol Synonym
- Frenoton Synonym
- Psychosan Synonym
- Diphenyl(piperidin-4-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.37 g/mol | CAS Common Chemistry |
| 267.372 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 |
| 2.9221 | RDKit | |
| Molar Refractivity | 81.47650000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 267.162314292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 267.37 g/mol. Edit any field — others recompute live.
