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Α-[(Cyclohexylamino)Methyl]Benzenemethanol
CAS: 6589-48-6 | C14H21NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6589-48-6
Molecular Formula:
C14H21NO
Molecular Mass:
219.33 g/mol
Names and Synonyms:
Α-[(Cyclohexylamino)Methyl]Benzenemethanol
Benzenemethanol, α-[(cyclohexylamino)methyl]-
Benzyl alcohol, α-[(cyclohexylamino)methyl]-
α-[(Cyclohexylamino)methyl]benzenemethanol
2-Cyclohexylamino-1-phenylethanol
dl-1-Phenyl-2-cyclohexylaminoethanol
(±)-S 35985-4
NSC 62916
2-(Cyclohexylamino)-1-phenylethan-1-ol
Identifiers:
SMILES:
OC(CNC1CCCCC1)c1ccccc1
InChI:
InChI=1S/C14H21NO/c16-14(12-7-3-1-4-8-12)11-15-13-9-5-2-6-10-13/h1,3-4,7-8,13-16H,2,5-6,9-11H2
Key Properties
Boiling Point
147 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
89 °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 | 219.33 g/mol | CAS Common Chemistry |
| 219.328 g/mol | RDKit | |
| 219.162314292 g/mol | RDKit | |
| Boiling Point | 147 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C=1C=CC=CC1)CNC2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO/c16-14(12-7-3-1-4-8-12)11-15-13-9-5-2-6-10-13/h1,3-4,7-8,13-16H,2,5-6,9-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ISYFTHDLBGNHQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | α-[(Cyclohexylamino)methyl]benzenemethanol | 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 | 2.6423000000000014 | RDKit |
| Molar Refractivity | 66.27750000000005 | RDKit |
