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(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
Names and Synonyms:
(2S)-N-Phenyl-2-Pyrrolidinemethanamine
2-Pyrrolidinemethanamine, N-phenyl-, (2S)-
2-Pyrrolidinemethanamine, N-phenyl-, (S)-
(2S)-N-Phenyl-2-pyrrolidinemethanamine
(S)-2-(Anilinomethyl)pyrrolidine
(S)-2-(Phenylaminomethyl)pyrrolidine
(2S)-(Anilinomethyl)pyrrolidine
(S)-(+)-2-(Anilinomethyl)pyrrolidine
(+)-2-(Anilinomethyl)pyrrolidine
(2S)-2-Phenylaminomethylpyrrolidine
(S)-N-(Pyrrolidin-2-ylmethyl)aniline
2-Pyrrolidinemethanamine N-phenyl-, (2S)-
Identifiers:
SMILES:
c1ccc(NC[C@@H]2CCCN2)cc1
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
Key Properties
Boiling Point
111-112 °C @ Press: 0.55 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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 |
|---|
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 | 176.26 g/mol | CAS Common Chemistry |
| 176.263 g/mol | RDKit | |
| 176.131348512 g/mol | RDKit | |
| Boiling Point | 111-112 °C @ Press: 0.55 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 55.95640000000003 | RDKit |
