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(3S)-1-(Phenylmethyl)-3-Piperidinamine
CAS: 168466-85-1 | C12H18N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
168466-85-1
Molecular Formula:
C12H18N2
Molecular Mass:
190.29 g/mol
Names and Synonyms:
(3S)-1-(Phenylmethyl)-3-Piperidinamine
3-Piperidinamine, 1-(phenylmethyl)-, (3S)-
3-Piperidinamine, 1-(phenylmethyl)-, (S)-
(3S)-1-(Phenylmethyl)-3-piperidinamine
(S)-1-Benzyl-3-aminopiperidine
(S)-1-Benzylpiperidin-3-amine
(S)-3-Amino-1-benzylpiperidine
(3S)-1-Benzylpiperidin-3-amine
3-Piperidinamine 1-(phenylmethyl)-, (3S)-
Identifiers:
SMILES:
N[C@H]1CCCN(Cc2ccccc2)C1
InChI:
InChI=1S/C12H18N2/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/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 | 190.29 g/mol | CAS Common Chemistry |
| 190.29000000000002 g/mol | RDKit | |
| 190.146998576 g/mol | RDKit | |
| Canonical SMILES | NC1CN(CC=2C=CC=CC2)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2/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/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HARWNWOLWMTQCC-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | (3S)-1-(Phenylmethyl)-3-piperidinamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.6097 | RDKit |
| Molar Refractivity | 58.92840000000004 | RDKit |
