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(1S,2R)-2-[(Phenylmethyl)Amino]Cyclohexanemethanol
CAS: 71581-93-6 | C14H21NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71581-93-6
Molecular Formula:
C14H21NO
Molecular Mass:
219.33 g/mol
Names and Synonyms:
(1S,2R)-2-[(Phenylmethyl)Amino]Cyclohexanemethanol
Cyclohexanemethanol, 2-[(phenylmethyl)amino]-, (1S,2R)-
Cyclohexanemethanol, 2-[(phenylmethyl)amino]-, (1S-cis)-
(1S,2R)-2-[(Phenylmethyl)amino]cyclohexanemethanol
(-)-cis-2-Benzylaminocyclohexanemethanol
Identifiers:
SMILES:
OC[C@H]1CCCC[C@H]1NCc1ccccc1
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
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 | 219.33 g/mol | CAS Common Chemistry |
| 219.32800000000003 g/mol | RDKit | |
| 219.162314292 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 | RDKit |
