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(2S)-2-(Diphenylmethyl)Pyrrolidine
CAS: 119237-64-8 | C17H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119237-64-8
Molecular Formula:
C17H19N
Molecular Mass:
237.35 g/mol
Names and Synonyms:
(2S)-2-(Diphenylmethyl)Pyrrolidine
Pyrrolidine, 2-(diphenylmethyl)-, (2S)-
Pyrrolidine, 2-(diphenylmethyl)-, (S)-
(2S)-2-(Diphenylmethyl)pyrrolidine
(S)-2-(1,1-Diphenylmethyl)pyrrolidine
(2S)-2-Benzhydrylpyrrolidine
(S)-2-Benzhydrylpyrrolidine
Identifiers:
SMILES:
c1ccc(C(c2ccccc2)[C@@H]2CCCN2)cc1
InChI:
InChI=1S/C17H19N/c1-3-8-14(9-4-1)17(16-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2/t16-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 237.35 g/mol | CAS Common Chemistry |
| 237.34599999999995 g/mol | RDKit | |
| 237.151749608 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)C(C=2C=CC=CC2)C3NCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N/c1-3-8-14(9-4-1)17(16-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OXOBKZZXZVFOBB-INIZCTEOSA-N | CAS Common Chemistry |
| Name | (2S)-2-(Diphenylmethyl)pyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.570500000000002 | RDKit |
| Molar Refractivity | 75.75170000000004 | RDKit |
