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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
1,3-Benzodioxole-5-ethanamine, N,α-dimethyl-
3,4-Methylenedioxymethamphetamine
(±)-N-Methyl-3,4-(methylenedioxy)amphetamine
(±)-N-Methyl-1-(3,4-methylenedioxyphenyl)-2-aminopropane
MDMA
(±)-(3,4-Methylenedioxy)methamphetamine
Ecstasy
dl-(3,4-Methylenedioxy)methamphetamine
DL-(3,4-Methylenedioxy)methamphetamine
(RS)-3,4-(Methylenedioxy)methamphetamine
XTC
3,4-Methylenedioxy-N-methylamphetamine
Methylenedioxymethamphetamine
N-Methyl-3,4-methylenedioxyamphetamine
rac-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
Midomafetamine
[1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl](methyl)amine
1-Benzo[1,3]dioxol-5-yl-N-methyl-propan-2-amine
(±)-MDMA hydrochloride
Phenethylamine, N,α-dimethyl-3,4-methylenedioxy-
N,α-Dimethyl-1,3-benzodioxole-5-ethanamine
3,4-Methylenedioxy-N,α-dimethyl-β-phenylethylamine
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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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 193.25 g/mol | Legacy Database |
| cas-boiling-point | 100-110 °C @ Press: 0.4 Torr | Legacy Database | |
| cas-canonical-smile | O1C2=CC=C(C=C2OC1)CC(NC)C | 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 | Legacy Database | |
| cas-inchi-key | InChIKey=SHXWCVYOXRDMCX-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3,4-Methylenedioxymethamphetamine | Legacy Database | |
| LogP | 1.5656999999999999 | RDKit | |
| Molecular | Molecular Weight | 193.24599999999995 g/mol | RDKit |
| Exact | Exact Molecular Weight | 193.11027872 g/mol | RDKit |
| Heavy | Heavy Atom Count | 14 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 30.49 Ų | RDKit |
| Molar | Molar Refractivity | 54.79070000000004 | RDKit |
