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3-Piperidinamine, 1-(Phenylmethyl)-, Hydrochloride (1:2), (3S)-
CAS: 307532-02-1 | C12H20Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
307532-02-1
Molecular Formula:
C12H20Cl2N2
Molecular Mass:
263.21 g/mol
Names and Synonyms:
3-Piperidinamine, 1-(Phenylmethyl)-, Hydrochloride (1:2), (3S)-
3-Piperidinamine, 1-(phenylmethyl)-, hydrochloride (1:2), (3S)-
3-Piperidinamine, 1-(phenylmethyl)-, dihydrochloride, (3S)-
(S)-(+)-1-Benzyl-3-aminopiperidine dihydrochloride
(3S)-1-(Phenylmethyl)-3-piperidinamine dihydrochloride
Identifiers:
SMILES:
Cl.Cl.N[C@H]1CCCN(Cc2ccccc2)C1
InChI:
InChI=1S/C12H18N2.2ClH/c13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;;/h1-3,5-6,12H,4,7-10,13H2;2*1H/t12-;;/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 | 263.21 g/mol | CAS Common Chemistry |
| 263.21200000000005 g/mol | RDKit | |
| 262.100354 g/mol | RDKit | |
| Canonical SMILES | Cl.NC1CN(CC=2C=CC=CC2)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2.2ClH/c13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;;/h1-3,5-6,12H,4,7-10,13H2;2*1H/t12-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMXHMHRIRGUODO-LTCKWSDVSA-N | CAS Common Chemistry |
| Name | 3-Piperidinamine, 1-(phenylmethyl)-, hydrochloride (1:2), (3S)- | 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 | 29.259999999999998 Ų | RDKit |
| LogP | 2.4533000000000005 | RDKit |
| Molar Refractivity | 73.42440000000003 | RDKit |
