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Molecule
(±)-2-Phenylpropylamine
CAS: 582-22-9 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 582-22-9
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
582-22-9
SMILES
CC(CN)c1ccccc1
InChI Key
AXORVIZLPOGIRG-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
Names and Synonyms
- (±)-2-Phenylpropylamine Common Name
- Benzeneethanamine, β-methyl- Synonym
- Phenethylamine, β-methyl- Synonym
- β-Methylbenzeneethanamine Synonym
- 1-Propanamine, 2-phenyl- Synonym
- β-Methylphenethylamine Synonym
- β-Methylphenylethylamine Synonym
- 2-Phenylpropylamine Synonym
- β-Phenylpropylamine Synonym
- (RS)-2-Phenylpropylamine Synonym
- (±)-2-Phenylpropylamine Synonym
- 2-Phenylpropanamine Synonym
- 2-Phenyl-1-propylamine Synonym
- 2-Phenyl-1-propanamine Synonym
- NSC 272273 Synonym
- (±)-β-Methylphenethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9483 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | NCC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AXORVIZLPOGIRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-2-Phenylpropylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.7488000000000001 | RDKit |
| 1.7488 | RDKit | |
| Molar Refractivity | 43.91140000000002 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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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Quick conversion
MW = 135.21 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
