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Molecule
5-[(2-Hydroxyethyl)Amino]-1,3-Benzodioxol
CAS: 81329-90-0 · C9H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81329-90-0
- Molecular Formula
- C9H11NO3
- Molecular Mass
- 181.19 g/mol
Identifiers
CAS Registry Number
81329-90-0
SMILES
OCCNc1ccc2c(c1)OCO2
InChI Key
BQHMISUMCDYQTR-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO3/c11-4-3-10-7-1-2-8-9(5-7)13-6-12-8/h1-2,5,10-11H,3-4,6H2
Names and Synonyms
- 5-[(2-Hydroxyethyl)Amino]-1,3-Benzodioxol Synonym
- Ethanol, 2-(1,3-benzodioxol-5-ylamino)- Synonym
- 2-(1,3-Benzodioxol-5-ylamino)ethanol Synonym
- 4-(2-Hydroxyethylamino)-1,2-methylenedioxybenzene Synonym
- 4-(2′-Hydroxyethyl)amino-1,2-methylenedioxybenzene Synonym
- 5-[(2-Hydroxyethyl)amino]-1,3-benzodioxol Synonym
- 1-(2-Hydroxyethylamino)-3,4-methylenedioxybenzene Synonym
- 2-[(2H-1,3-Benzodioxol-5-yl)amino]ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.19 g/mol | CAS Common Chemistry |
| 181.19099999999997 g/mol | RDKit | |
| 181.191 g/mol | RDKit | |
| Canonical SMILES | OCCNC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3/c11-4-3-10-7-1-2-8-9(5-7)13-6-12-8/h1-2,5,10-11H,3-4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BQHMISUMCDYQTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 5-[(2-Hydroxyethyl)amino]-1,3-benzodioxol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.72 Ų | RDKit |
| LogP | 0.8194999999999999 | RDKit |
| 0.8195 | RDKit | |
| Molar Refractivity | 48.14050000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 181.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 181.19 g/mol. Edit any field — others recompute live.
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