Back to Search
(Αs)-Α-(2-Methylpropyl)-2-(1-Piperidinyl)Benzenemethanamine
CAS: 147769-93-5 | C16H26N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147769-93-5
Molecular Formula:
C16H26N2
Molecular Mass:
246.40 g/mol
Names and Synonyms:
(Αs)-Α-(2-Methylpropyl)-2-(1-Piperidinyl)Benzenemethanamine
Benzenemethanamine, α-(2-methylpropyl)-2-(1-piperidinyl)-, (αS)-
Benzenemethanamine, α-(2-methylpropyl)-2-(1-piperidinyl)-, (S)-
(αS)-α-(2-Methylpropyl)-2-(1-piperidinyl)benzenemethanamine
(S)-3-Methyl-1-(2-piperidinophenyl)-1-butylamine
(1S)-3-Methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine
(S)-3-Methyl-1-(2-(piperidin-1-yl)phenyl)butan-1-amine
(s)-3-Methyl-1-[2-(1-piperidinyl)phenyl]butylamine
Identifiers:
SMILES:
CC(C)C[C@H](N)c1ccccc1N1CCCCC1
InChI:
InChI=1S/C16H26N2/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3/t15-/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 | 246.40 g/mol | CAS Common Chemistry |
| 246.39799999999994 g/mol | RDKit | |
| 246.20959883199998 g/mol | RDKit | |
| Canonical SMILES | NC(C=1C=CC=CC1N2CCCCC2)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H26N2/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CARYLRSDNWJCJV-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | (αS)-α-(2-Methylpropyl)-2-(1-piperidinyl)benzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| LogP | 3.722800000000003 | RDKit |
| Molar Refractivity | 78.88940000000007 | RDKit |
