Chemical Properties of N-Methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine (CAS 135795-90-3)

InChI

InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3

InChI Key

USWVWJSAJAEEHQ-UHFFFAOYSA-N

Formula

C12H17NO2

SMILES

CCC(Cc1ccc2c(c1)OCO2)NC

Molecular Weight¹

207.27

CAS

135795-90-3

Other Names

• (.+/-.)-MBDB
• 2-Butanamine, 1-(3,4-methylenedioxyphenyl), N-methyl
• 2-Methylamino-1-(3,4-methylenedioxyphenyl)butane
• MBDB

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	34.70	kJ/mol	Joback Calculated Property
ΔvapH°	75.03	kJ/mol	Relay (1.0) Calculated Property
IE	7.77	eV	Relay (1.0) Calculated Property
logPoct/wat	1.956		Crippen Calculated Property
McVol	167.040	ml/mol	McGowan Calculated Property
Inp	[1654.50; 1654.50]
Inp	1654.50		NIST
Inp	1654.50		NIST
Tboil	558.07	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[232.78; 563.36]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.77580e+01
Coefficient B			1.19944e+00
Coefficient C			-8.25720e-04
Coefficient D			2.27400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	232.78	J/mol×K	273.00	Calculated Property
Cp,gas	293.30	J/mol×K	353.78	Calculated Property
Cp,gas	346.20	J/mol×K	434.56	Calculated Property
Cp,gas	392.19	J/mol×K	515.33	Calculated Property
Cp,gas	431.99	J/mol×K	596.11	Calculated Property
Cp,gas	466.33	J/mol×K	676.89	Calculated Property
Cp,gas	495.91	J/mol×K	757.67	Calculated Property
Cp,gas	521.47	J/mol×K	838.44	Calculated Property
Cp,gas	543.71	J/mol×K	919.22	Calculated Property
Cp,gas	563.36	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to N-Methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
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