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Molecule
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
Identifiers
CAS Registry Number
1821-39-2
SMILES
CCCc1ccccc1N
InChI Key
WKURVXXDGMYSDP-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3
Names and Synonyms
- 2-Propylaniline Synonym
- Benzenamine, 2-propyl- Synonym
- Aniline, o-propyl- Synonym
- 2-Propylbenzenamine Synonym
- o-Propylaniline Synonym
- 2-Propylaniline Synonym
- o-Aminopropylbenzene Synonym
- 2-(n-Propyl)aniline Synonym
- (2-Propylphenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999995 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 |
| 2.2213 | RDKit | |
| 2.08 | chempirical lib | |
| Molar Refractivity | 44.849400000000024 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
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
