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Molecule
Julolidine
CAS: 479-59-4 · C12H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 479-59-4
- Molecular Formula
- C12H15N
- Molecular Mass
- 173.26 g/mol
Identifiers
CAS Registry Number
479-59-4
SMILES
c1cc2c3c(c1)CCCN3CCC2
InChI Key
DZFWNZJKBJOGFQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1,4-5H,2-3,6-9H2
Names and Synonyms
- Julolidine Synonym
- 1H,5H-Benzo[ij]quinolizine, 2,3,6,7-tetrahydro- Synonym
- Julolidine Synonym
- 2,3,6,7-Tetrahydro-1H,5H-benzo[ij]quinolizine Synonym
- NSC 82354 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.26 g/mol | CAS Common Chemistry |
| 173.25899999999993 g/mol | RDKit | |
| 173.259 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Julolidine | CAS Common Chemistry |
| Canonical SMILES | C=1C=C2C3=C(C1)CCCN3CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1,4-5H,2-3,6-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DZFWNZJKBJOGFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40 °C | CAS Common Chemistry |
| Name | 2,3,6,7-Tetrahydro-1H,5H-benzo[ij]quinolizine | CAS Common Chemistry |
| Julolidine | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 2.3854000000000006 | RDKit |
| 2.3854 | RDKit | |
| Molar Refractivity | 55.29700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 173.12044948 g/mol | RDKit |
| Boiling Point | 155-156 °C @ 17 Torr | CAS Common Chemistry |
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
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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 = 173.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15N.
