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2,3-Dihydro-1,4-Benzodioxin-6-Methanamine
CAS: 17413-10-4 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17413-10-4
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
2,3-Dihydro-1,4-Benzodioxin-6-Methanamine
1,4-Benzodioxin-6-methanamine, 2,3-dihydro-
1,4-Benzodioxan-6-methylamine
2,3-Dihydro-1,4-benzodioxin-6-methanamine
[(1,4-Benzodioxan-6-yl)methyl]amine
6-Aminomethyl-2,3-dihydro-1,4-benzodioxin
2,3-Dihydrobenzo[1,4]-dioxin-6-methanamine
[(2,3-Dihydrobenzo[1,4]dioxin-6-yl)methyl]amine
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)methanamine
(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)methanamine
(2,3-Dihydro-1,4-benzodioxin-6-yl)methanamine
2,3-Dihydro-1,4-benzodioxin-6-ylmethanamine
Identifiers:
SMILES:
NCc1ccc2c(c1)OCCO2
InChI:
InChI=1S/C9H11NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6,10H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999995 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Canonical SMILES | O1C2=CC=C(C=C2OCC1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FUDYRLUSXBRPIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dihydro-1,4-benzodioxin-6-methanamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| LogP | 0.9165 | RDKit |
| Molar Refractivity | 45.32340000000002 | RDKit |
