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Molecule
(Αr)-N-Methyl-Α-Phenyl-1-Pyrrolidineethanamine
CAS: 136329-39-0 · C13H20N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 136329-39-0
- Molecular Formula
- C13H20N2
- Molecular Mass
- 204.32 g/mol
Identifiers
CAS Registry Number
136329-39-0
SMILES
CN[C@@H](CN1CCCC1)c1ccccc1
InChI Key
ZINZYRWMDNKTBY-ZDUSSCGKSA-N
InChI
InChI=1S/C13H20N2/c1-14-13(11-15-9-5-6-10-15)12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-/m0/s1
Names and Synonyms
- (Αr)-N-Methyl-Α-Phenyl-1-Pyrrolidineethanamine Common Name
- 1-Pyrrolidineethanamine, N-methyl-α-phenyl-, (αR)- Synonym
- 1-Pyrrolidineethanamine, N-methyl-α-phenyl-, (R)- Synonym
- (αR)-N-Methyl-α-phenyl-1-pyrrolidineethanamine Synonym
- (R)-N-Methyl-1-phenyl-2-(1-pyrrolidinyl)ethanamine Synonym
- Asimadilin Synonym
- Asimadiline Synonym
- (R)-N-Methyl-1-phenyl-2-(pyrrolidin-1-yl)ethanamine Synonym
- 1-Pyrrolidineethanamine N-methyl-α-phenyl-, (αR)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.32 g/mol | CAS Common Chemistry |
| 204.31700000000004 g/mol | RDKit | |
| 204.317 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)C(NC)CN2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H20N2/c1-14-13(11-15-9-5-6-10-15)12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZINZYRWMDNKTBY-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | (αR)-N-Methyl-α-phenyl-1-pyrrolidineethanamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 2.0429 | RDKit |
| Molar Refractivity | 63.91670000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 204.16264864 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 = 204.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20N2.
