Chemical Properties of Amitriptylinoxide (CAS 4317-14-0)

InChI

InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

InChI Key

ZPMKQFOGINQDAM-UHFFFAOYSA-N

Formula

C20H23NO

SMILES

C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21

Molecular Weight¹

293.40

CAS

4317-14-0

Other Names

• Amitriptyline N-oxide
• 5H-Dibenzo(a,d)cycloheptene-«delta»5,«gamma»-propylamine, 10,11-dihydro-N,N-dimethyl-N-oxide
• Ambivalon
• Equilibrin
• 1-Propanamine, 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-N-oxide
• 10,11-Dihydro-N,N-dimethyl-5H-dibenzo[a,d]cycloheptene-«DELTA»5,«gamma»-propylamine N-oxide
• 3-(10,11-Dihydro-5H-dibenzo-[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine N-oxide
• 3-(10,11-Dihydro-5H-Dibenzo[a,d]cyclohepten-5- ylidene) -N, N-dimethyl-1-propylamine N-oxide. 2H2O

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.6152		Relay (... Calculated Property
ΔfG°	348.89	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	89.93	kJ/mol	Relay (... Calculated Property
ΔvapH°	113.89	kJ/mol	Relay (... Calculated Property
IE	7.68	eV	Relay (... Calculated Property
log10WS	-4.69		Relay (... Calculated Property
logPoct/wat	4.181		Crippen Calculated Property
McVol	245.830	ml/mol	McGowan Calculated Property
Pc	1662.52	kPa	Relay (... Calculated Property ⚠️
Inp	[1976.00; 1976.00]
Inp	1976.00		NIST
Inp	1976.00		NIST
Tboil	683.96	K	Relay (... Calculated Property
Tc	933.22	K	Relay (... Calculated Property
Tfus	545.53	K	Relay (... Calculated Property
Vc	0.863	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Amitriptylinoxide.

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
• McGowan Method
• NIST Webbook

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