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Molecule
N-2-Propen-1-Ylbenzenamine
CAS: 589-09-3 · C9H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 589-09-3
- Molecular Formula
- C9H11N
- Molecular Mass
- 133.19 g/mol
Identifiers
CAS Registry Number
589-09-3
SMILES
C=CCNc1ccccc1
InChI Key
LQFLWKPCQITJIH-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2
Names and Synonyms
- N-2-Propen-1-Ylbenzenamine Common Name
- Benzenamine, N-2-propen-1-yl- Synonym
- Aniline, N-allyl- Synonym
- Benzenamine, N-2-propenyl- Synonym
- N-2-Propen-1-ylbenzenamine Synonym
- N-Allylaniline Synonym
- N-Phenylallylamine Synonym
- Allylphenylamine Synonym
- N-Allyl-N-phenylamine Synonym
- N-(2-Propenyl)benzenamine Synonym
- NSC 1967 Synonym
- N-(2-Propenyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.19 g/mol | CAS Common Chemistry |
| 133.19399999999996 g/mol | RDKit | |
| 133.194 g/mol | RDKit | |
| Boiling Point | 219 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCNC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LQFLWKPCQITJIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-2-Propen-1-ylbenzenamine | 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 | 12.03 Ų | RDKit |
| LogP | 2.2845000000000004 | RDKit |
| 2.2845 | RDKit | |
| Molar Refractivity | 45.12870000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 133.089149352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 133.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11N.
