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Leelamine
CAS: 1446-61-3 | C20H31N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1446-61-3
Molecular Formula:
C20H31N
Molecular Mass:
285.48 g/mol
Names and Synonyms:
Leelamine
1-Phenanthrenemethanamine, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)-
Podocarpa-8,11,13-trien-15-amine, 13-isopropyl-
1-Phenanthrenemethanamine, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1α,4aβ,10aα)]-
Abietylamine, dehydro-
(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenemethanamine
Dehydroabietylamine
NSC 2955
(+)-Dehydroabiethylamine
Leelamine
Dehydroabietic amine
Identifiers:
SMILES:
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C
InChI:
InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1
Key Properties
Boiling Point
250 °C (approx) @ Press: 12 Torr
CAS Common Chemistry
Melting Point
44.50 °C
CAS Common Chemistry
Density
1.55 g/cm³
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 | 285.48 g/mol | CAS Common Chemistry |
| 285.47499999999997 g/mol | RDKit | |
| 285.245649992 g/mol | RDKit | |
| Density | 1.55 g/cm³ | CAS Common Chemistry |
| 1.5460 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Leelamine | CAS Common Chemistry |
| Boiling Point | 250 °C (approx) @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | NCC1(C)CCCC2(C3=CC=C(C=C3CCC21)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JVVXZOOGOGPDRZ-SLFFLAALSA-N | CAS Common Chemistry |
| Melting Point | 44.50 °C | CAS Common Chemistry |
| Name | Dehydroabietylamine | CAS Common Chemistry |
| Leelamine | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 4.7790000000000035 | RDKit |
| Molar Refractivity | 90.70640000000006 | RDKit |
