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Molecule
Octahydro-6-(Phenylmethyl)-1H-Pyrrolo[3,4-B]Pyridine
CAS: 128740-14-7 · C14H20N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128740-14-7
- Molecular Formula
- C14H20N2
- Molecular Mass
- 216.33 g/mol
Identifiers
CAS Registry Number
128740-14-7
SMILES
c1ccc(CN2CC3CCCNC3C2)cc1
InChI Key
AFYZAHZKOFBVLE-UHFFFAOYSA-N
InChI
InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-3,5-6,13-15H,4,7-11H2
Names and Synonyms
- Octahydro-6-(Phenylmethyl)-1H-Pyrrolo[3,4-B]Pyridine Systematic Name
- 1H-Pyrrolo[3,4-b]pyridine, octahydro-6-(phenylmethyl)- Synonym
- Octahydro-6-(phenylmethyl)-1H-pyrrolo[3,4-b]pyridine Synonym
- 6-Benzyloctahydropyrrolo[3,4-b]pyridine Synonym
- 8-Benzyl-2,8-diazabicyclo[4.3.0]octane Synonym
- 6-Benzyloctahydro-1H-pyrrolo[3,4-b]piperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.33 g/mol | CAS Common Chemistry |
| 216.328 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)CN2CC3NCCCC3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-3,5-6,13-15H,4,7-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AFYZAHZKOFBVLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Octahydro-6-(phenylmethyl)-1H-pyrrolo[3,4-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.8703999999999998 | RDKit |
| 1.8704 | RDKit | |
| Molar Refractivity | 66.23370000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 216.16264864 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 = 216.33 g/mol. Edit any field — others recompute live.
