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Molecule
2-Aminomethyl-1,4-Benzodioxane
CAS: 4442-59-5 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4442-59-5
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
4442-59-5
SMILES
NCC1COc2ccccc2O1
InChI Key
JHNURUNMNRSGRO-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2
Names and Synonyms
- 2-Aminomethyl-1,4-Benzodioxane Systematic Name
- 1,4-Benzodioxin-2-methanamine, 2,3-dihydro- Synonym
- 1,4-Benzodioxan-2-methylamine Synonym
- 1,4-Benzodioxan, 2-(aminomethyl)- Synonym
- 2,3-Dihydro-1,4-benzodioxin-2-methanamine Synonym
- Fourneau 946 Synonym
- 2-Aminomethyl-1,4-benzodioxane Synonym
- 2-(Aminomethyl)-1,4-benzodioxan Synonym
- LP 1 Synonym
- LP 1 (pharmaceutical) Synonym
- 1,4-Benzodioxane-2-methylamine Synonym
- 2-Aminomethyl-2,3-dihydro-1,4-benzodioxin Synonym
- [(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]amine Synonym
- NSC 116045 Synonym
- N-[(2,3-Dihydrobenzo[1,4]dioxin-2-yl)methyl]amine Synonym
- [(2,3-Dihydro-1,4-benzdioxin-2-yl)methyl]amine Synonym
- (±)-2-(Aminomethyl)-1,4-benzodioxane Synonym
- (2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methanamine Synonym
- 2,3-Dihydro-1,4-benzodioxin-2-ylmethanamine Synonym
- (2,3-Dihydro-1,4-benzodioxin-2-yl)methanamine Synonym
- 2,3-Dihydro-1,4-benzodioxin-3-ylmethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.192 g/mol | RDKit | |
| Canonical SMILES | O1C=2C=CC=CC2OC(C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JHNURUNMNRSGRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-188 °C | CAS Common Chemistry |
| Name | 2-Aminomethyl-1,4-benzodioxane | 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 | 0.7850999999999992 | RDKit |
| 0.7851 | RDKit | |
| Molar Refractivity | 45.407400000000024 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 |
| Boiling Point | 127-137 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
