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Molecule
1-Phenylpropylamine
CAS: 2941-20-0 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2941-20-0
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
2941-20-0
SMILES
CCC(N)c1ccccc1
InChI Key
AQFLVLHRZFLDDV-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3
Names and Synonyms
- 1-Phenylpropylamine Synonym
- Benzenemethanamine, α-ethyl- Synonym
- Benzylamine, α-ethyl- Synonym
- α-Ethylbenzenemethanamine Synonym
- 1-Propanamine, 1-phenyl- Synonym
- α-Ethylbenzylamine Synonym
- 1-Phenylpropylamine Synonym
- α-Phenylpropylamine Synonym
- (±)-α-Ethylbenzylamine Synonym
- (±)-α-Phenylpropylamine Synonym
- (±)-1-Phenylpropylamine Synonym
- 1-Phenyl-1-propanamine Synonym
- (±)-1-Ethylbenzylamine Synonym
- 1-Amino-1-phenylpropane 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 | |
| Canonical SMILES | NC(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AQFLVLHRZFLDDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-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 | 2.0964 | RDKit |
| 2.08 | chempirical lib | |
| Molar Refractivity | 43.66140000000002 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 | 88 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 135.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
