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Molecule
Α-[(Cyclohexylamino)Methyl]Benzenemethanol
CAS: 6589-48-6 · C14H21NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6589-48-6
- Molecular Formula
- C14H21NO
- Molecular Mass
- 219.33 g/mol
Identifiers
CAS Registry Number
6589-48-6
SMILES
OC(CNC1CCCCC1)c1ccccc1
InChI Key
ISYFTHDLBGNHQW-UHFFFAOYSA-N
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
Names and Synonyms
- Α-[(Cyclohexylamino)Methyl]Benzenemethanol Synonym
- Benzenemethanol, α-[(cyclohexylamino)methyl]- Synonym
- Benzyl alcohol, α-[(cyclohexylamino)methyl]- Synonym
- α-[(Cyclohexylamino)methyl]benzenemethanol Synonym
- 2-Cyclohexylamino-1-phenylethanol Synonym
- dl-1-Phenyl-2-cyclohexylaminoethanol Synonym
- (±)-S 35985-4 Synonym
- NSC 62916 Synonym
- 2-(Cyclohexylamino)-1-phenylethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.33 g/mol | CAS Common Chemistry |
| 219.328 g/mol | RDKit | |
| 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 |
| 2.6423 | RDKit | |
| Molar Refractivity | 66.27750000000005 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 |
| Boiling Point | 147 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 219.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H21NO.
