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Molecule
Cyclopenta[C]Pyrrol-2(1H)-Amine, Hexahydro-, Hydrochloride (1:1)
CAS: 58108-05-7 · C7H15ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58108-05-7
- Molecular Formula
- C7H15ClN2
- Molecular Mass
- 162.66 g/mol
Identifiers
CAS Registry Number
58108-05-7
SMILES
Cl.NN1CC2CCCC2C1
InChI Key
WPYNXKFLSQEEFE-UHFFFAOYSA-N
InChI
InChI=1S/C7H14N2.ClH/c8-9-4-6-2-1-3-7(6)5-9;/h6-7H,1-5,8H2;1H
Names and Synonyms
- Cyclopenta[C]Pyrrol-2(1H)-Amine, Hexahydro-, Hydrochloride (1:1) Systematic Name
- N-Amino-3-azabicyclo[3.3.0]octane hydrochloride Synonym
- Cyclopenta[c]pyrrol-2(1H)-amine, hexahydro-, hydrochloride (1:1) Synonym
- Cyclopenta[c]pyrrol-2(1H)-amine, hexahydro-, monohydrochloride Synonym
- 2(1H)-Aminohexahydrocyclopenta[c]pyrrole hydrochloride Synonym
- 3-Amino-3-azabicyclo[3.3.0]octane hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.66 g/mol | CAS Common Chemistry |
| 162.664 g/mol | RDKit | |
| 162.661 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NN1CC2CCCC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2.ClH/c8-9-4-6-2-1-3-7(6)5-9;/h6-7H,1-5,8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WPYNXKFLSQEEFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopenta[c]pyrrol-2(1H)-amine, hexahydro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 1.0138 | RDKit |
| Molar Refractivity | 43.839400000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 162.09237616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 162.66 g/mol. Edit any field — others recompute live.
