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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
Names and Synonyms:
Dipicolylamine
2-Pyridinemethanamine, N-(2-pyridinylmethyl)-
Pyridine, 2,2′-(iminodimethylene)di-
N-(2-Pyridinylmethyl)-2-pyridinemethanamine
Bis(2-pyridylmethyl)amine
2,2′-Dipicolylamine
Bis(2-picolyl)amine
Di-2-picolylamine
N,N-Bis(2-pyridylmethyl)amine
Di(2-pyridylmethyl)amine
Bis(2-pyridinylmethyl)amine
N,N-Di-2-picolylamine
N,N′-Bis(2-pyridylmethyl)amine
NSC 176070
N,N-Bis(pyridin-2-ylmethyl)amine
2,2′-Bis(pyridylmethyl)amine
Dipicolylamine
1-Pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
Identifiers:
SMILES:
c1ccc(CNCc2ccccn2)nc1
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
Key Properties
Boiling Point
150-152 °C @ Press: 0.27 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.26 g/mol | CAS Common Chemistry |
| 199.25700000000003 g/mol | RDKit | |
| 199.110947416 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dipicolylamine | CAS Common Chemistry |
| Boiling Point | 150-152 °C @ Press: 0.27 Torr | 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 |
| Dipicolylamine | 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 |
| LogP | 1.7664 | RDKit |
| Molar Refractivity | 59.017700000000026 | RDKit |
