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Molecule
2,3-Dihydro-1,4-Benzodioxin-6-Methanamine
CAS: 17413-10-4 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17413-10-4
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
17413-10-4
SMILES
NCc1ccc2c(c1)OCCO2
InChI Key
FUDYRLUSXBRPIA-UHFFFAOYSA-N
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
Names and Synonyms
- 2,3-Dihydro-1,4-Benzodioxin-6-Methanamine Synonym
- 1,4-Benzodioxin-6-methanamine, 2,3-dihydro- Synonym
- 1,4-Benzodioxan-6-methylamine Synonym
- 2,3-Dihydro-1,4-benzodioxin-6-methanamine Synonym
- [(1,4-Benzodioxan-6-yl)methyl]amine Synonym
- 6-Aminomethyl-2,3-dihydro-1,4-benzodioxin Synonym
- 2,3-Dihydrobenzo[1,4]-dioxin-6-methanamine Synonym
- [(2,3-Dihydrobenzo[1,4]dioxin-6-yl)methyl]amine Synonym
- 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)methanamine Synonym
- (2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)methanamine Synonym
- (2,3-Dihydro-1,4-benzodioxin-6-yl)methanamine Synonym
- 2,3-Dihydro-1,4-benzodioxin-6-ylmethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999995 g/mol | RDKit | |
| 165.192 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 |
| 44.48 Ų | RDKit | |
| LogP | 0.9165 | RDKit |
| Molar Refractivity | 45.32340000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
