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Molecule
Benzenepropanamine
CAS: 2038-57-5 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2038-57-5
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
2038-57-5
SMILES
NCCCc1ccccc1
InChI Key
LYUQWQRTDLVQGA-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
Names and Synonyms
- Benzenepropanamine Synonym
- Benzenepropanamine Synonym
- Propylamine, 3-phenyl- Synonym
- Hydrocinnamylamine Synonym
- 3-Phenylpropylamine Synonym
- γ-Phenyl-n-propylamine Synonym
- γ-Phenylpropylamine Synonym
- 1-Amino-3-phenylpropane Synonym
- 3-Phenyl-n-propylamine Synonym
- 3-Phenyl-1-propanamine Synonym
- 3-Phenyl-1-aminopropane Synonym
- 3-Phenylpropanamine Synonym
- Phenpropylamine Synonym
- NSC 87080 Synonym
- (3-Phenylpropan-1-yl)amine 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 | |
| Boiling Point | 221 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LYUQWQRTDLVQGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenepropanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.5779 | RDKit |
| Molar Refractivity | 43.817400000000035 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
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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.
