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Molecule
3-Piperidinamine, 1-(Phenylmethyl)-, Hydrochloride (1:2), (3S)-
CAS: 307532-02-1 · C12H20Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 307532-02-1
- Molecular Formula
- C12H20Cl2N2
- Molecular Mass
- 263.21 g/mol
Identifiers
CAS Registry Number
307532-02-1
SMILES
Cl.Cl.N[C@H]1CCCN(Cc2ccccc2)C1
InChI Key
ZMXHMHRIRGUODO-LTCKWSDVSA-N
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
Names and Synonyms
- 3-Piperidinamine, 1-(Phenylmethyl)-, Hydrochloride (1:2), (3S)- Synonym
- 3-Piperidinamine, 1-(phenylmethyl)-, hydrochloride (1:2), (3S)- Synonym
- 3-Piperidinamine, 1-(phenylmethyl)-, dihydrochloride, (3S)- Synonym
- (S)-(+)-1-Benzyl-3-aminopiperidine dihydrochloride Synonym
- (3S)-1-(Phenylmethyl)-3-piperidinamine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.21 g/mol | CAS Common Chemistry |
| 263.21200000000005 g/mol | RDKit | |
| 263.212 g/mol | RDKit | |
| 263.206 g/mol | chempirical lib | |
| 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 |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 2.4533000000000005 | RDKit |
| 2.4533 | RDKit | |
| Molar Refractivity | 73.42440000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 262.100354 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 263.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20Cl2N2.
