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Molecule
8-(Phenylmethyl)-1,3,8-Triazaspiro[4.5]Decane-2,4-Dione
CAS: 28936-94-9 · C14H17N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28936-94-9
- Molecular Formula
- C14H17N3O2
- Molecular Mass
- 259.31 g/mol
Identifiers
CAS Registry Number
28936-94-9
SMILES
OC1=NC2(CCN(Cc3ccccc3)CC2)C(O)=N1
InChI Key
ISFXLJGTXHSNDU-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N3O2/c18-12-14(16-13(19)15-12)6-8-17(9-7-14)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,15,16,18,19)
Names and Synonyms
- 8-(Phenylmethyl)-1,3,8-Triazaspiro[4.5]Decane-2,4-Dione Systematic Name
- NSC 167706 Synonym
- 1,3,8-Triazaspiro[4.5]decane-2,4-dione, 8-(phenylmethyl)- Synonym
- 1,3,8-Triazaspiro[4.5]decane-2,4-dione, 8-benzyl- Synonym
- 8-(Phenylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione Synonym
- 8-Benzyl-1,3,8-triazaspiro[4.5]decane-2,4-dione Synonym
- 8-Benzyl-1,3,8-triazaspiro[4.5]decan-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.31 g/mol | CAS Common Chemistry |
| 259.309 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C2(N1)CCN(CC=3C=CC=CC3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N3O2/c18-12-14(16-13(19)15-12)6-8-17(9-7-14)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,15,16,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=ISFXLJGTXHSNDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 259-261 °C | CAS Common Chemistry |
| Name | 8-(Phenylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.42 Ų | RDKit |
| 68.19 Ų | chempirical lib | |
| LogP | 1.9053000000000002 | RDKit |
| 1.9053 | RDKit | |
| Molar Refractivity | 73.81160000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 259.132076784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
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MW = 259.31 g/mol. Edit any field — others recompute live.
