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Molecule
1-Phenylethylamine
CAS: 98-84-0 · C8H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-84-0
- Molecular Formula
- C8H11N
- Molecular Mass
- 121.18 g/mol
Identifiers
CAS Registry Number
98-84-0
SMILES
CC(N)c1ccccc1
InChI Key
RQEUFEKYXDPUSK-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
Names and Synonyms
- 1-Phenylethylamine Systematic Name
- 1-Phenylethanamine Synonym
- Benzenemethanamine, α-methyl- Synonym
- Benzylamine, α-methyl-, (±)- Synonym
- Benzenemethanamine, α-methyl-, (±)- Synonym
- Benzylamine, α-methyl-, dl- Synonym
- α-Methylbenzenemethanamine Synonym
- (±)-1-Phenethylamine Synonym
- (±)-α-Phenylethylamine Synonym
- DL-1-Phenylethylamine Synonym
- (±)-α-Methylbenzylamine Synonym
- (±)-1-Phenylethylamine Synonym
- DL-α-Methylbenzylamine Synonym
- dl-α-Phenylethylamine Synonym
- (±)-1-Amino-1-phenylethane Synonym
- (RS)-α-Methylbenzylamine Synonym
- dl-α-Methylbenzylamine Synonym
- dl-α-Phenethylamine Synonym
- dl-1-Phenylethylamine Synonym
- DL-α-Phenylethylamine Synonym
- (±)-α-Methylbenzenemethanamine Synonym
- (RS)-1-Phenylethylamine Synonym
- (±)-α-Phenethylamine Synonym
- (RS)-1-Phenylethylamine Synonym
- (±)-Phenylethylamine Synonym
- α-Methylbenzylamine Synonym
- α-Phenylethylamine Synonym
- α-Phenethylamine Synonym
- 1-Amino-1-phenylethane Synonym
- Ethanamine, 1-phenyl- Synonym
- 1-Phenylethylamine Synonym
- 1-Phenyl-1-ethanamine Synonym
- (1-Aminoethyl)benzene Synonym
- APEA Synonym
- α-Aminoethylbenzene Synonym
- NSC 8391 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.18 g/mol | CAS Common Chemistry |
| 121.18299999999995 g/mol | RDKit | |
| 121.183 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9458 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Boiling Point | 187 °C | CAS Common Chemistry |
| Canonical SMILES | NC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RQEUFEKYXDPUSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | 1-Phenylethylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.7063000000000001 | RDKit |
| 1.7063 | RDKit | |
| 1.69 | chempirical lib | |
| Molar Refractivity | 39.04440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 121.08914935199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 121.18 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N.
