Back to Search
Molecule
(2S)-N-Phenyl-2-Pyrrolidinemethanamine
CAS: 64030-44-0 · C11H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64030-44-0
- Molecular Formula
- C11H16N2
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
64030-44-0
SMILES
c1ccc(NC[C@@H]2CCCN2)cc1
InChI Key
MCHWKJRTMPIHRA-NSHDSACASA-N
InChI
InChI=1S/C11H16N2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h1-3,5-6,11-13H,4,7-9H2/t11-/m0/s1
Names and Synonyms
- (2S)-N-Phenyl-2-Pyrrolidinemethanamine Common Name
- 2-Pyrrolidinemethanamine, N-phenyl-, (2S)- Synonym
- 2-Pyrrolidinemethanamine, N-phenyl-, (S)- Synonym
- (2S)-N-Phenyl-2-pyrrolidinemethanamine Synonym
- (S)-2-(Anilinomethyl)pyrrolidine Synonym
- (S)-2-(Phenylaminomethyl)pyrrolidine Synonym
- (2S)-(Anilinomethyl)pyrrolidine Synonym
- (S)-(+)-2-(Anilinomethyl)pyrrolidine Synonym
- (+)-2-(Anilinomethyl)pyrrolidine Synonym
- (2S)-2-Phenylaminomethylpyrrolidine Synonym
- (S)-N-(Pyrrolidin-2-ylmethyl)aniline Synonym
- 2-Pyrrolidinemethanamine N-phenyl-, (2S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.263 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)NCC2NCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h1-3,5-6,11-13H,4,7-9H2/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MCHWKJRTMPIHRA-NSHDSACASA-N | CAS Common Chemistry |
| Name | (2S)-N-Phenyl-2-pyrrolidinemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | 1.8504999999999998 | RDKit |
| 1.8505 | RDKit | |
| Molar Refractivity | 55.95640000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 176.131348512 g/mol | RDKit |
| Boiling Point | 111-112 °C @ 0.55 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 176.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2.
