Chemical Properties of N-Methyl-3,4-methylenedioxyamphetamine (CAS 42542-10-9)

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

InChI Key

SHXWCVYOXRDMCX-UHFFFAOYSA-N

Formula

C11H15NO2

SMILES

CNC(C)Cc1ccc2c(c1)OCO2

Molecular Weight¹

193.24

CAS

42542-10-9

Other Names

• MDMA
• Ecstasy
• Adam
• 1,3-Benzodioxole-5-ethanamine, N,«alpha»-dimethyl-
• XTC
• 3,4-Methylenedioxymethamphetamine
• 3,4-Methylenedioxymethylamphetamine
• Methamphetamine, 3,4-methylenedioxy
• Methylenedioxymethamphetamine
• (RS)-3,4-(Methylenedioxy)methamphetamine
• 3,4-Methylenedioxy-N,«alpha»-dimethyl-«beta»-phenylethylamine
• DL-(3,4-Methylenedioxy)methamphetamine
• Phenethylamine, N,«alpha»-dimethyl-3,4-methylenedioxy-
• (.+/-.)-(3,4-Methylenedioxy)methamphetamine
• 64057-70-1 (hydrochloride)
• methylenedioxymetamphetamine (MDMA,XTC)
• Methylenedioxymethamphetamine (MDMA)

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5597		Relay (1.0) Calculated Property
ΔfG°	118.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-217.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.11	kJ/mol	Joback Calculated Property
ΔvapH°	69.46	kJ/mol	Relay (1.0) Calculated Property
IE	7.82	eV	Relay (1.0) Calculated Property
log10WS	-1.12		Relay (1.0) Calculated Property
logPoct/wat	1.566		Crippen Calculated Property
McVol	152.950	ml/mol	McGowan Calculated Property
Pc	3062.55	kPa	Joback Calculated Property
Inp	[1551.10; 1585.00]
Inp	1551.10		NIST
Inp	1560.00		NIST
Inp	1553.00		NIST
Inp	1554.00		NIST
Inp	Outlier 1585.00		NIST
Inp	1560.00		NIST
Inp	1551.10		NIST
Inp	1553.00		NIST
Tboil	543.05	K	Relay (1.0) Calculated Property
Tc	780.11	K	Relay (1.0) Calculated Property
Tfus	336.19	K	Relay (1.0) Calculated Property
Vc	0.575	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[395.82; 470.13]	J/mol×K	[602.76; 824.22]
Cp,gas	395.82	J/mol×K	602.76	Joback Calculated Property
Cp,gas	410.43	J/mol×K	639.67	Joback Calculated Property
Cp,gas	424.06	J/mol×K	676.58	Joback Calculated Property
Cp,gas	436.78	J/mol×K	713.49	Joback Calculated Property
Cp,gas	448.65	J/mol×K	750.40	Joback Calculated Property
Cp,gas	459.75	J/mol×K	787.31	Joback Calculated Property
Cp,gas	470.13	J/mol×K	824.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to N-Methyl-3,4-methylenedioxyamphetamine.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.