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Molecule
2-Amino-3-Benzyloxypyridine
CAS: 24016-03-3 · C12H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24016-03-3
- Molecular Formula
- C12H12N2O
- Molecular Mass
- 200.24 g/mol
Identifiers
CAS Registry Number
24016-03-3
SMILES
Nc1ncccc1OCc1ccccc1
InChI Key
NMCBWICNRJLKKM-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)
Names and Synonyms
- 2-Amino-3-Benzyloxypyridine Synonym
- 2-Pyridinamine, 3-(phenylmethoxy)- Synonym
- Pyridine, 2-amino-3-(benzyloxy)- Synonym
- 3-(Phenylmethoxy)-2-pyridinamine Synonym
- 2-Amino-3-benzyloxypyridine Synonym
- 3-Benzyloxy-2-aminopyridine Synonym
- [(3-(Benzyloxy)pyridin-2-yl])amine Synonym
- 3-Benzyloxypyridin-2-amine Synonym
- NSC 298538 Synonym
- 2-Amino-3-(benzoxy)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.24 g/mol | CAS Common Chemistry |
| 200.241 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=C(OCC=2C=CC=CC2)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=NMCBWICNRJLKKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-91 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Amino-3-benzyloxypyridine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.14 Ų | RDKit |
| 47.61 Ų | chempirical lib | |
| LogP | 2.2428 | RDKit |
| Molar Refractivity | 59.42340000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 200.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.24 g/mol. Edit any field — others recompute live.
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