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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 Weight:
193.24599999999995 g/mol
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
Identifiers:
SMILES:
CNC(C)Cc1ccc2c(c1)OCO2
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 193.25 g/mol | Legacy Database |
| cas-boiling-point | 100-110 °C @ Press: 0.4 Torr None | Legacy Database |
| cas-canonical-smile | O1C2=CC=C(C=C2OC1)CC(NC)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=SHXWCVYOXRDMCX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,4-Methylenedioxymethamphetamine None | Legacy Database |
| LogP | 1.5656999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 193.24599999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 193.11027872 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.49 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 54.79070000000004 | RDKit |