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Molecule
N-Phenyl-2-Pyridinemethanamine
CAS: 4329-81-1 · C12H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4329-81-1
- Molecular Formula
- C12H12N2
- Molecular Mass
- 184.24 g/mol
Identifiers
CAS Registry Number
4329-81-1
SMILES
c1ccc(NCc2ccccn2)cc1
InChI Key
FTCFXBBBKDOQJA-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12/h1-9,14H,10H2
Names and Synonyms
- N-Phenyl-2-Pyridinemethanamine Synonym
- 2-Pyridinemethanamine, N-phenyl- Synonym
- Pyridine, 2-(anilinomethyl)- Synonym
- N-Phenyl-2-pyridinemethanamine Synonym
- 2-(Anilinomethyl)pyridine Synonym
- N-(2-Pyridylmethyl)phenylamine Synonym
- N-((Pyridin-2-yl)methyl)aniline Synonym
- N-(2-Pyridylmethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.24 g/mol | CAS Common Chemistry |
| 184.24200000000002 g/mol | RDKit | |
| 184.242 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=CC1CNC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12/h1-9,14H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FTCFXBBBKDOQJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-53 °C | CAS Common Chemistry |
| Name | N-Phenyl-2-pyridinemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 24.92 Ų | RDKit |
| 24.39 Ų | chempirical lib | |
| LogP | 2.6937000000000006 | RDKit |
| 2.6937 | RDKit | |
| Molar Refractivity | 58.005700000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 184.100048384 g/mol | RDKit |
| Boiling Point | 155-156 °C @ 4 Torr | CAS Common Chemistry |
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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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 = 184.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2.
