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Molecule
(1S,2R)-2-[(Phenylmethyl)Amino]Cyclohexanemethanol
CAS: 71581-93-6 · C14H21NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71581-93-6
- Molecular Formula
- C14H21NO
- Molecular Mass
- 219.33 g/mol
Identifiers
CAS Registry Number
71581-93-6
SMILES
OC[C@H]1CCCC[C@H]1NCc1ccccc1
InChI Key
BRQFIORUNWWNBM-ZIAGYGMSSA-N
InChI
InChI=1S/C14H21NO/c16-11-13-8-4-5-9-14(13)15-10-12-6-2-1-3-7-12/h1-3,6-7,13-16H,4-5,8-11H2/t13-,14-/m1/s1
Names and Synonyms
- (1S,2R)-2-[(Phenylmethyl)Amino]Cyclohexanemethanol Synonym
- Cyclohexanemethanol, 2-[(phenylmethyl)amino]-, (1S,2R)- Synonym
- Cyclohexanemethanol, 2-[(phenylmethyl)amino]-, (1S-cis)- Synonym
- (1S,2R)-2-[(Phenylmethyl)amino]cyclohexanemethanol Synonym
- (-)-cis-2-Benzylaminocyclohexanemethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.33 g/mol | CAS Common Chemistry |
| 219.32800000000003 g/mol | RDKit | |
| 219.328 g/mol | RDKit | |
| Canonical SMILES | OCC1CCCCC1NCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO/c16-11-13-8-4-5-9-14(13)15-10-12-6-2-1-3-7-12/h1-3,6-7,13-16H,4-5,8-11H2/t13-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BRQFIORUNWWNBM-ZIAGYGMSSA-N | CAS Common Chemistry |
| Name | (1S,2R)-2-[(Phenylmethyl)amino]cyclohexanemethanol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 2.3273 | RDKit |
| Molar Refractivity | 66.11350000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 219.162314292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 219.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H21NO.
