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Bicyclo[4.2.0]Octa-1,3,5-Triene-7-Methanamine, 3,4-Dimethoxy-N-Methyl-, Hydrochloride (1:1), (7S)-
CAS: 866783-13-3 | C12H18ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
866783-13-3
Molecular Formula:
C12H18ClNO2
Molecular Mass:
243.73 g/mol
Names and Synonyms:
Bicyclo[4.2.0]Octa-1,3,5-Triene-7-Methanamine, 3,4-Dimethoxy-N-Methyl-, Hydrochloride (1:1), (7S)-
Bicyclo[4.2.0]octa-1,3,5-triene-7-methanamine, 3,4-dimethoxy-N-methyl-, hydrochloride, (7S)-
Bicyclo[4.2.0]octa-1,3,5-triene-7-methanamine, 3,4-dimethoxy-N-methyl-, hydrochloride (1:1), (7S)-
(1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride
(1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride
(S)-N-[(4,5-Dimethoxybenzocyclobutan-1-yl)methyl]-N-methylamine hydrochloride
Identifiers:
SMILES:
CNC[C@H]1Cc2cc(OC)c(OC)cc21.Cl
InChI:
InChI=1S/C12H17NO2.ClH/c1-13-7-9-4-8-5-11(14-2)12(15-3)6-10(8)9;/h5-6,9,13H,4,7H2,1-3H3;1H/t9-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 | 243.73 g/mol | CAS Common Chemistry |
| 243.73399999999998 g/mol | RDKit | |
| 243.102606496 g/mol | RDKit | |
| Canonical SMILES | Cl.O(C=1C=C2C(=CC1OC)C(CNC)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2.ClH/c1-13-7-9-4-8-5-11(14-2)12(15-3)6-10(8)9;/h5-6,9,13H,4,7H2,1-3H3;1H/t9-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SWSAIQSQSDOONK-SBSPUUFOSA-N | CAS Common Chemistry |
| Name | Bicyclo[4.2.0]octa-1,3,5-triene-7-methanamine, 3,4-dimethoxy-N-methyl-, hydrochloride (1:1), (7S)- | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.49 Ų | RDKit |
| LogP | 1.9846999999999997 | RDKit |
| Molar Refractivity | 67.16570000000003 | RDKit |
