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(-)-1-(4-Methylphenyl)Ethylamine
CAS: 27298-98-2 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27298-98-2
Molecular Formula:
C9H13N
Molecular Weight:
135.21 g/mol
Names and Synonyms:
(-)-1-(4-Methylphenyl)Ethylamine
(1S)-(p-Tolyl)ethylamine
(S)-(-)-1-(4-Methylphenyl)ethylamine
(S)-1-(p-Methylphenyl)ethylamine
(S)-1-(4-Methylphenyl)ethylamine
(S)-1-(p-Tolyl)ethylamine
(-)-p-Methyl-α-phenylethylamine
(S)-α,4-Dimethylbenzylamine
(S)-(-)-p,α-Dimethylbenzylamine
(-)-1-(p-Tolyl)ethylamine
(αS)-α,4-Dimethylbenzenemethanamine
Benzenemethanamine, α,4-dimethyl-, (S)-
Benzylamine, p,α-dimethyl-, (S)-(-)-
Benzenemethanamine, α,4-dimethyl-, (αS)-
(1S)-1-(4-Methylphenyl)ethanamine
(S)-(-)-4-Methyl-α-methylbenzylamine
(S)-1-(p-Tolyl)ethanamine
N-[(1S)-1-(4-Methylphenyl)ethyl]amine
(1S)-1-(4-Methylphenyl)ethanamine
(-)-1-(4-Methylphenyl)ethylamine
Identifiers:
SMILES:
Cc1ccc([C@H](C)N)cc1
InChI:
InChI=1S/C9H13N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,10H2,1-2H3/t8-/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 135.21 g/mol | Legacy Database |
| cas-boiling-point | 85-86 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | NC(C1=CC=C(C=C1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H13N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,10H2,1-2H3/t8-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=UZDDXUMOXKDXNE-QMMMGPOBSA-N None | Legacy Database |
| cas-name | (-)-1-(4-Methylphenyl)ethylamine None | Legacy Database |
| LogP | 2.0147199999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.21 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.104799416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.78140000000002 | RDKit |
