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3-Piperidinamine, N,4-Dimethyl-1-(Phenylmethyl)-, Hydrochloride (1:2), (3R,4R)-
CAS: 1062580-52-2 | C14H24Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1062580-52-2
Molecular Formula:
C14H24Cl2N2
Molecular Mass:
291.27 g/mol
Names and Synonyms:
3-Piperidinamine, N,4-Dimethyl-1-(Phenylmethyl)-, Hydrochloride (1:2), (3R,4R)-
3-Piperidinamine, N,4-dimethyl-1-(phenylmethyl)-, hydrochloride (1:2), (3R,4R)-
Identifiers:
SMILES:
CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.Cl.Cl
InChI:
InChI=1S/C14H22N2.2ClH/c1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;;/h3-7,12,14-15H,8-11H2,1-2H3;2*1H/t12-,14+;;/m1../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 | 291.27 g/mol | CAS Common Chemistry |
| 291.26599999999996 g/mol | RDKit | |
| 290.131654128 g/mol | RDKit | |
| Canonical SMILES | Cl.C=1C=CC(=CC1)CN2CCC(C)C(NC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N2.2ClH/c1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;;/h3-7,12,14-15H,8-11H2,1-2H3;2*1H/t12-,14+;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CVQNXCBXFOIHLH-DAIKJZOUSA-N | CAS Common Chemistry |
| Name | 3-Piperidinamine, N,4-dimethyl-1-(phenylmethyl)-, hydrochloride (1:2), (3R,4R)- | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| LogP | 2.9600000000000017 | RDKit |
| Molar Refractivity | 82.84370000000004 | RDKit |
