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Molecule
(Αs)-Α-(2-Methylpropyl)-2-(1-Piperidinyl)Benzenemethanamine
CAS: 147769-93-5 · C16H26N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147769-93-5
- Molecular Formula
- C16H26N2
- Molecular Mass
- 246.40 g/mol
Identifiers
CAS Registry Number
147769-93-5
SMILES
CC(C)C[C@H](N)c1ccccc1N1CCCCC1
InChI Key
CARYLRSDNWJCJV-HNNXBMFYSA-N
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
Names and Synonyms
- (Αs)-Α-(2-Methylpropyl)-2-(1-Piperidinyl)Benzenemethanamine Common Name
- Benzenemethanamine, α-(2-methylpropyl)-2-(1-piperidinyl)-, (αS)- Synonym
- Benzenemethanamine, α-(2-methylpropyl)-2-(1-piperidinyl)-, (S)- Synonym
- (αS)-α-(2-Methylpropyl)-2-(1-piperidinyl)benzenemethanamine Synonym
- (S)-3-Methyl-1-(2-piperidinophenyl)-1-butylamine Synonym
- (1S)-3-Methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine Synonym
- (S)-3-Methyl-1-(2-(piperidin-1-yl)phenyl)butan-1-amine Synonym
- (s)-3-Methyl-1-[2-(1-piperidinyl)phenyl]butylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.40 g/mol | CAS Common Chemistry |
| 246.39799999999994 g/mol | RDKit | |
| 246.398 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 |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 3.722800000000003 | RDKit |
| 3.7228 | RDKit | |
| Molar Refractivity | 78.88940000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 246.20959883199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 246.40 g/mol. Edit any field — others recompute live.
