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Molecule
(-)-1-(4-Methylphenyl)Ethylamine
CAS: 27298-98-2 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27298-98-2
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
27298-98-2
SMILES
Cc1ccc([C@H](C)N)cc1
InChI Key
UZDDXUMOXKDXNE-QMMMGPOBSA-N
InChI
InChI=1S/C9H13N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,10H2,1-2H3/t8-/m0/s1
Names and Synonyms
- (-)-1-(4-Methylphenyl)Ethylamine Common Name
- (-)-1-(4-Methylphenyl)ethylamine Synonym
- (1S)-1-(4-Methylphenyl)ethanamine Synonym
- N-[(1S)-1-(4-Methylphenyl)ethyl]amine Synonym
- (S)-1-(p-Tolyl)ethanamine Synonym
- (S)-(-)-4-Methyl-α-methylbenzylamine Synonym
- (1S)-1-(4-Methylphenyl)ethanamine Synonym
- Benzenemethanamine, α,4-dimethyl-, (αS)- Synonym
- Benzylamine, p,α-dimethyl-, (S)-(-)- Synonym
- Benzenemethanamine, α,4-dimethyl-, (S)- Synonym
- (αS)-α,4-Dimethylbenzenemethanamine Synonym
- (-)-1-(p-Tolyl)ethylamine Synonym
- (S)-(-)-p,α-Dimethylbenzylamine Synonym
- (S)-α,4-Dimethylbenzylamine Synonym
- (-)-p-Methyl-α-phenylethylamine Synonym
- (S)-1-(p-Tolyl)ethylamine Synonym
- (S)-1-(4-Methylphenyl)ethylamine Synonym
- (S)-1-(p-Methylphenyl)ethylamine Synonym
- (S)-(-)-1-(4-Methylphenyl)ethylamine Synonym
- (1S)-(p-Tolyl)ethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| Canonical SMILES | NC(C1=CC=C(C=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,10H2,1-2H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UZDDXUMOXKDXNE-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | (-)-1-(4-Methylphenyl)ethylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.0147199999999996 | RDKit |
| 2.0147 | RDKit | |
| 2.08 | chempirical lib | |
| Molar Refractivity | 43.78140000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 135.104799416 g/mol | RDKit |
| Boiling Point | 85-86 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 135.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
