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)

• 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).
• 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
ΔfG°	118.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-179.45	kJ/mol	Joback Calculated Property
ΔfusH°	32.11	kJ/mol	Joback Calculated Property
ΔvapH°	58.97	kJ/mol	Joback Calculated Property
log10WS	-2.62		Crippen 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	602.76	K	Joback Calculated Property
Tc	824.22	K	Joback Calculated Property
Tfus	378.17	K	Joback Calculated Property
Vc	0.573	m3/kmol	Joback 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

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.