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Molecule
1-(10,11-Dihydro-5H-Dibenzo[A,D]Cyclohepten-5-Yl)Piperazine
CAS: 69159-50-8 · C19H22N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69159-50-8
- Molecular Formula
- C19H22N2
- Molecular Mass
- 278.40 g/mol
Identifiers
CAS Registry Number
69159-50-8
SMILES
c1ccc2c(c1)CCc1ccccc1C2N1CCNCC1
InChI Key
MDBCLUYDTRHKCA-UHFFFAOYSA-N
InChI
InChI=1S/C19H22N2/c1-3-7-17-15(5-1)9-10-16-6-2-4-8-18(16)19(17)21-13-11-20-12-14-21/h1-8,19-20H,9-14H2
Names and Synonyms
- 1-(10,11-Dihydro-5H-Dibenzo[A,D]Cyclohepten-5-Yl)Piperazine Systematic Name
- Piperazine, 1-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)- Synonym
- 1-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)piperazine Synonym
- 5-(Suberan-5-yl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.40 g/mol | CAS Common Chemistry |
| 278.39900000000006 g/mol | RDKit | |
| 278.399 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC2=C(C1)CCC=3C=CC=CC3C2N4CCNCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2/c1-3-7-17-15(5-1)9-10-16-6-2-4-8-18(16)19(17)21-13-11-20-12-14-21/h1-8,19-20H,9-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MDBCLUYDTRHKCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 2.7798 | RDKit |
| Molar Refractivity | 86.57770000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 278.178298704 g/mol | RDKit |
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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| 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.
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MW = 278.40 g/mol. Edit any field — others recompute live.
