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Molecule
Trans-4-(4-Bromophenyl)-4-(Dimethylamino)-1-(2-Phenylethyl)Cyclohexanol
CAS: 77239-98-6 · C22H28BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77239-98-6
- Molecular Formula
- C22H28BrNO
- Molecular Mass
- 402.38 g/mol
Identifiers
CAS Registry Number
77239-98-6
SMILES
CN(C)[C@]1(c2ccc(Br)cc2)CC[C@](O)(CCc2ccccc2)CC1
InChI Key
PRSUTWWKYIVBEU-HZCBDIJENA-N
InChI
InChI=1/C22H28BrNO/c1-24(2)22(19-8-10-20(23)11-9-19)16-14-21(25,15-17-22)13-12-18-6-4-3-5-7-18/h3-11,25H,12-17H2,1-2H3/t21-,22-
Names and Synonyms
- Trans-4-(4-Bromophenyl)-4-(Dimethylamino)-1-(2-Phenylethyl)Cyclohexanol Synonym
- Cyclohexanol, 4-(4-bromophenyl)-4-(dimethylamino)-1-(2-phenylethyl)-, trans- Synonym
- trans-4-(4-Bromophenyl)-4-(dimethylamino)-1-(2-phenylethyl)cyclohexanol Synonym
- BDPC Synonym
- Bromadol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.38 g/mol | CAS Common Chemistry |
| 402.37600000000015 g/mol | RDKit | |
| 402.376 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)C2(N(C)C)CCC(O)(CCC=3C=CC=CC3)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C22H28BrNO/c1-24(2)22(19-8-10-20(23)11-9-19)16-14-21(25,15-17-22)13-12-18-6-4-3-5-7-18/h3-11,25H,12-17H2,1-2H3/t21-,22- | CAS Common Chemistry |
| InChI Key | InChIKey=PRSUTWWKYIVBEU-HZCBDIJENA-N | CAS Common Chemistry |
| Name | trans-4-(4-Bromophenyl)-4-(dimethylamino)-1-(2-phenylethyl)cyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 5.143900000000005 | RDKit |
| 5.1439 | RDKit | |
| Molar Refractivity | 107.68780000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 401.135426616 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 |
|---|
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.
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MW = 402.38 g/mol. Edit any field — others recompute live.
