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3,4-Methylenedioxymethamphetamine
CAS: 42542-10-9 | C11H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42542-10-9
- Molecular Formula
- C11H15NO2
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
42542-10-9
SMILES
CNC(C)Cc1ccc2c(c1)OCO2
InChI Key
SHXWCVYOXRDMCX-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
Names and Synonyms
- 3,4-Methylenedioxymethamphetamine Synonym
- 1,3-Benzodioxole-5-ethanamine, N,α-dimethyl- Synonym
- 3,4-Methylenedioxymethamphetamine Synonym
- (±)-N-Methyl-3,4-(methylenedioxy)amphetamine Synonym
- (±)-N-Methyl-1-(3,4-methylenedioxyphenyl)-2-aminopropane Synonym
- MDMA Synonym
- (±)-(3,4-Methylenedioxy)methamphetamine Synonym
- Ecstasy Synonym
- dl-(3,4-Methylenedioxy)methamphetamine Synonym
- DL-(3,4-Methylenedioxy)methamphetamine Synonym
- (RS)-3,4-(Methylenedioxy)methamphetamine Synonym
- XTC Synonym
- 3,4-Methylenedioxy-N-methylamphetamine Synonym
- Methylenedioxymethamphetamine Synonym
- N-Methyl-3,4-methylenedioxyamphetamine Synonym
- rac-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine Synonym
- Midomafetamine Synonym
- [1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl](methyl)amine Synonym
- 1-Benzo[1,3]dioxol-5-yl-N-methyl-propan-2-amine Synonym
- (±)-MDMA hydrochloride Synonym
- Phenethylamine, N,α-dimethyl-3,4-methylenedioxy- Synonym
- N,α-Dimethyl-1,3-benzodioxole-5-ethanamine Synonym
- 3,4-Methylenedioxy-N,α-dimethyl-β-phenylethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.24599999999995 g/mol | RDKit | |
| 193.246 g/mol | RDKit | |
| Canonical SMILES | O1C2=CC=C(C=C2OC1)CC(NC)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SHXWCVYOXRDMCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Methylenedioxymethamphetamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.49 Ų | RDKit |
| LogP | 1.5656999999999999 | RDKit |
| 1.5657 | RDKit | |
| Molar Refractivity | 54.79070000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 193.11027872 g/mol | RDKit |
| Boiling Point | 100-110 °C @ 0.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C11H15NO2.
