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Molecule
1,3-Benzodioxole-5-Methanamine
CAS: 2620-50-0 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2620-50-0
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
2620-50-0
SMILES
NCc1ccc2c(c1)OCO2
InChI Key
ZILSBZLQGRBMOR-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2
Names and Synonyms
- 1,3-Benzodioxole-5-Methanamine Synonym
- 1,3-Benzodioxole-5-methanamine Synonym
- Piperonylamine Synonym
- 1-(Aminomethyl)-3,4-(methylenedioxy)benzene Synonym
- 3,4-(Methylenedioxy)benzylamine Synonym
- 1,3-Benzodioxol-5-ylmethylamine Synonym
- 3,4-Methylenedioxyphenylmethylamine Synonym
- 1,3-Benzodioxol-5-ylmethanamine Synonym
- [(Benzodioxol-5-yl)methyl]amine Synonym
- NSC 75851 Synonym
- 5-Aminomethyl-1,3-benzodioxole Synonym
- 1-(1,3-Benzodioxol-5-yl)methanamine Synonym
- (Benzo[d][1,3]dioxol-5-yl)methanamine Synonym
- [(Benzo[d][1,3]dioxol-5-yl)methyl]amine Synonym
- 3′,4′-(Methylenedioxy)benzylamine Synonym
- C-(Benzo[1,3]dioxol-5-yl)methylamine Synonym
- (1,3-Dioxaindan-5-yl)methanamine Synonym
- 2H-1,3-Benzodioxol-5-ylmethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16499999999996 g/mol | RDKit | |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O1C2=CC=C(C=C2OC1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZILSBZLQGRBMOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Benzodioxole-5-methanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.874 | RDKit |
| 0.87 | chempirical lib | |
| Molar Refractivity | 40.456400000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 151.063328528 g/mol | RDKit |
| Boiling Point | 137-140 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
