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Benzenepropanamine
CAS: 2038-57-5 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2038-57-5
Molecular Formula:
C9H13N
Molecular Weight:
135.20999999999998 g/mol
Names and Synonyms:
Benzenepropanamine
Benzenepropanamine
Propylamine, 3-phenyl-
Hydrocinnamylamine
3-Phenylpropylamine
γ-Phenyl-n-propylamine
γ-Phenylpropylamine
1-Amino-3-phenylpropane
3-Phenyl-n-propylamine
3-Phenyl-1-propanamine
3-Phenyl-1-aminopropane
3-Phenylpropanamine
Phenpropylamine
NSC 87080
(3-Phenylpropan-1-yl)amine
Identifiers:
SMILES:
NCCCc1ccccc1
InChI:
InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
80
60
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.20999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.104799416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5779 | RDKit |
| molecular_mass | 135.21 g/mol | Legacy Database |
| cas-boiling-point | 221 °C None | Legacy Database |
| cas-canonical-smile | NCCCC=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LYUQWQRTDLVQGA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Benzenepropanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.817400000000035 | RDKit |
