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2-Cyclopentene-1-Methanol, 4-Amino-, Hydrochloride (1:1), (1S,4R)-
CAS: 168960-19-8 | C6H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 168960-19-8
- Molecular Formula
- C6H12ClNO
- Molecular Mass
- 149.62 g/mol
Identifiers
CAS Registry Number
168960-19-8
SMILES
Cl.N[C@H]1C=C[C@@H](CO)C1
InChI Key
DFJSXBUVSKWALM-IBTYICNHSA-N
InChI
InChI=1S/C6H11NO.ClH/c7-6-2-1-5(3-6)4-8;/h1-2,5-6,8H,3-4,7H2;1H/t5-,6+;/m1./s1
Names and Synonyms
- 2-Cyclopentene-1-Methanol, 4-Amino-, Hydrochloride (1:1), (1S,4R)- Systematic Name
- 2-Cyclopentene-1-methanol, 4-amino-, hydrochloride (1:1), (1S,4R)- Synonym
- 2-Cyclopentene-1-methanol, 4-amino-, hydrochloride, (1S-cis)- Synonym
- 2-Cyclopentene-1-methanol, 4-amino-, hydrochloride, (1S,4R)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.62 g/mol | CAS Common Chemistry |
| 149.62099999999998 g/mol | RDKit | |
| 149.621 g/mol | RDKit | |
| 149.618 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OCC1C=CC(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO.ClH/c7-6-2-1-5(3-6)4-8;/h1-2,5-6,8H,3-4,7H2;1H/t5-,6+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DFJSXBUVSKWALM-IBTYICNHSA-N | CAS Common Chemistry |
| Name | 2-Cyclopentene-1-methanol, 4-amino-, hydrochloride (1:1), (1S,4R)- | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 0.30389999999999995 | RDKit |
| 0.3039 | RDKit | |
| Molar Refractivity | 39.55620000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 149.060741684 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
Related
Related molecules
Other compounds with formula C6H12ClNO.
