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Molecule
(1S,2S)-2-(Phenylmethoxy)Cyclohexanamine
CAS: 216394-07-9 · C13H19NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 216394-07-9
- Molecular Formula
- C13H19NO
- Molecular Mass
- 205.30 g/mol
Identifiers
CAS Registry Number
216394-07-9
SMILES
N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChI Key
NTHNRYLIXJZHRZ-STQMWFEESA-N
InChI
InChI=1S/C13H19NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,14H2/t12-,13-/m0/s1
Names and Synonyms
- (1S,2S)-2-(Phenylmethoxy)Cyclohexanamine Synonym
- [(1S,2S)-2-(Benzyloxy)cyclohex-1-yl]amine Synonym
- Cyclohexanamine, 2-(phenylmethoxy)-, (1S,2S)- Synonym
- (1S,2S)-2-(Phenylmethoxy)cyclohexanamine Synonym
- (1S,2S)-1-Amino-2-(Benzyloxy)cyclohexane Synonym
- [(2S,1S)-2-(Benzyloxy)cyclohexyl]amine Synonym
- [(1S,2S)-2-(Benzyloxy)cyclohexyl]amine Synonym
- (1S,2S)-2-(Benzyloxy)cyclohexan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.30 g/mol | CAS Common Chemistry |
| 205.30100000000002 g/mol | RDKit | |
| 205.301 g/mol | RDKit | |
| Canonical SMILES | O(CC=1C=CC=CC1)C2CCCCC2N | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,14H2/t12-,13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NTHNRYLIXJZHRZ-STQMWFEESA-N | CAS Common Chemistry |
| Name | (1S,2S)-2-(Phenylmethoxy)cyclohexanamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.4731000000000005 | RDKit |
| 2.4731 | RDKit | |
| Molar Refractivity | 61.46240000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 205.146664228 g/mol | RDKit |
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 = 205.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H19NO.
