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Molecule
Dipicolylamine
CAS: 1539-42-0 · C12H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1539-42-0
- Molecular Formula
- C12H13N3
- Molecular Mass
- 199.26 g/mol
Identifiers
CAS Registry Number
1539-42-0
SMILES
c1ccc(CNCc2ccccn2)nc1
InChI Key
KXZQYLBVMZGIKC-UHFFFAOYSA-N
InChI
InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2
Names and Synonyms
- Dipicolylamine Common Name
- 2-Pyridinemethanamine, N-(2-pyridinylmethyl)- Synonym
- Pyridine, 2,2′-(iminodimethylene)di- Synonym
- N-(2-Pyridinylmethyl)-2-pyridinemethanamine Synonym
- Bis(2-pyridylmethyl)amine Synonym
- 2,2′-Dipicolylamine Synonym
- Bis(2-picolyl)amine Synonym
- Di-2-picolylamine Synonym
- N,N-Bis(2-pyridylmethyl)amine Synonym
- Di(2-pyridylmethyl)amine Synonym
- Bis(2-pyridinylmethyl)amine Synonym
- N,N-Di-2-picolylamine Synonym
- N,N′-Bis(2-pyridylmethyl)amine Synonym
- NSC 176070 Synonym
- N,N-Bis(pyridin-2-ylmethyl)amine Synonym
- 2,2′-Bis(pyridylmethyl)amine Synonym
- Dipicolylamine Synonym
- 1-Pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.26 g/mol | CAS Common Chemistry |
| 199.25700000000003 g/mol | RDKit | |
| 199.257 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dipicolylamine | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1CNCC2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KXZQYLBVMZGIKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(2-pyridylmethyl)amine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.81 Ų | RDKit |
| 36.75 Ų | chempirical lib | |
| LogP | 1.7664 | RDKit |
| Molar Refractivity | 59.017700000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 199.110947416 g/mol | RDKit |
| Boiling Point | 150-152 °C @ 0.27 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 199.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13N3.
