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Molecule
Leelamine
CAS: 1446-61-3 · C20H31N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1446-61-3
- Molecular Formula
- C20H31N
- Molecular Mass
- 285.48 g/mol
Identifiers
CAS Registry Number
1446-61-3
SMILES
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C
InChI Key
JVVXZOOGOGPDRZ-SLFFLAALSA-N
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
Names and Synonyms
- Leelamine Common Name
- 1-Phenanthrenemethanamine, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- Synonym
- Podocarpa-8,11,13-trien-15-amine, 13-isopropyl- Synonym
- 1-Phenanthrenemethanamine, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1α,4aβ,10aα)]- Synonym
- Abietylamine, dehydro- Synonym
- (1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenemethanamine Synonym
- Dehydroabietylamine Synonym
- NSC 2955 Synonym
- (+)-Dehydroabiethylamine Synonym
- Leelamine Synonym
- Dehydroabietic amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.48 g/mol | CAS Common Chemistry |
| 285.47499999999997 g/mol | RDKit | |
| 285.475 g/mol | RDKit | |
| Density | 1.55 g/cm³ | CAS Common Chemistry |
| 1.5460 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Leelamine | 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 |
| 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 |
| 4.779 | RDKit | |
| Molar Refractivity | 90.70640000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 285.245649992 g/mol | RDKit |
| Boiling Point | 250 °C (approx) @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 285.48 g/mol; density = 1.550 g/mL. Edit any field — others recompute live.
