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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
Names and Synonyms:
Octahydro-6-(Phenylmethyl)-1H-Pyrrolo[3,4-B]Pyridine
1H-Pyrrolo[3,4-b]pyridine, octahydro-6-(phenylmethyl)-
Octahydro-6-(phenylmethyl)-1H-pyrrolo[3,4-b]pyridine
6-Benzyloctahydropyrrolo[3,4-b]pyridine
8-Benzyl-2,8-diazabicyclo[4.3.0]octane
6-Benzyloctahydro-1H-pyrrolo[3,4-b]piperidine
Identifiers:
SMILES:
c1ccc(CN2CC3CCCNC3C2)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 |
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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 | 216.33 g/mol | CAS Common Chemistry |
| 216.328 g/mol | RDKit | |
| 216.16264864 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 |
| LogP | 1.8703999999999998 | RDKit |
| Molar Refractivity | 66.23370000000004 | RDKit |
