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2-Propylaniline
CAS: 1821-39-2 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1821-39-2
Molecular Formula:
C9H13N
Molecular Mass:
135.21 g/mol
Names and Synonyms:
2-Propylaniline
Benzenamine, 2-propyl-
Aniline, o-propyl-
2-Propylbenzenamine
o-Propylaniline
2-Propylaniline
o-Aminopropylbenzene
2-(n-Propyl)aniline
(2-Propylphenyl)amine
Identifiers:
SMILES:
CCCc1ccccc1N
InChI:
InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3
Key Properties
Boiling Point
226 °C
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 |
| 135.20999999999995 g/mol | RDKit | |
| 135.104799416 g/mol | RDKit | |
| Boiling Point | 226 °C | CAS Common Chemistry |
| Canonical SMILES | NC=1C=CC=CC1CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WKURVXXDGMYSDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propylaniline | 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 | 2.2213000000000003 | RDKit |
| Molar Refractivity | 44.849400000000024 | RDKit |
