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(±)-2-Phenylpropylamine
CAS: 582-22-9 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
582-22-9
Molecular Formula:
C9H13N
Molecular Mass:
135.21 g/mol
Names and Synonyms:
(±)-2-Phenylpropylamine
Benzeneethanamine, β-methyl-
Phenethylamine, β-methyl-
β-Methylbenzeneethanamine
1-Propanamine, 2-phenyl-
β-Methylphenethylamine
β-Methylphenylethylamine
2-Phenylpropylamine
β-Phenylpropylamine
(RS)-2-Phenylpropylamine
(±)-2-Phenylpropylamine
2-Phenylpropanamine
2-Phenyl-1-propylamine
2-Phenyl-1-propanamine
NSC 272273
(±)-β-Methylphenethylamine
Identifiers:
SMILES:
CC(CN)c1ccccc1
InChI:
InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
Key Properties
Boiling Point
210 °C
CAS Common Chemistry
Density
0.95 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| 135.104799416 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9483 g/cm3 @ Temp: 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 |
| Molar Refractivity | 43.91140000000002 | RDKit |
