Chemical Properties of Nortriptyline (CAS 72-69-5)

InChI

InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3

InChI Key

PHVGLTMQBUFIQQ-UHFFFAOYSA-N

Formula

C19H21N

SMILES

CNCCC=C1c2ccccc2CCc2ccccc21

Molecular Weight¹

263.38

CAS

72-69-5

Other Names

• 1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-
• 10,11-Dihydro-5-(3-methylaminopropylidene)-5H-dibenzo[a,d][1,4]cycloheptene
• 10,11-Dihydro-N-methyl-5H-dibenzo(a,d)cycloheptane-«DELTA»,«gamma»-propylamine
• 3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methylpropylamine
• 5-(3-Methylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene
• 5-[3-(Methylamino)propylidene]dibenzo[a,e]cyclohepta[1,5]diene
• 5H-Dibenzo[a,d]cycloheptene-«DELTA»5,«gamma»-propylamine, 10,11-dihydro-N-methyl-
• Amitryptyline, demethyl-
• Ateben
• Avantyl
• Aventyl
• Demethylamitriptylene
• Demethylamitriptyline
• Demethylamitryptyline
• Desitriptilina
• Desmethylamitriptyline
• Lumbeck
• Noramitriptyline
• Noritren
• Nortriptylene
• Nortryptiline
• Pamelor
• Sesaval

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	255.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.76	kJ/mol	Joback Calculated Property
ΔvapH°	104.67	kJ/mol	Relay (1.0) Calculated Property
IE	8.39 ± 0.11	eV	NIST
log10WS	-3.87		Relay (1.0) Calculated Property
logPoct/wat	3.826		Crippen Calculated Property
McVol	225.870	ml/mol	McGowan Calculated Property
Inp	[2174.00; 2273.80]
Inp	2202.00		NIST
Inp	2211.00		NIST
Inp	2240.00		NIST
Inp	2214.00		NIST
Inp	Outlier 2273.80		NIST
Inp	2209.00		NIST
Inp	2208.00		NIST
Inp	2240.00		NIST
Inp	2215.00		NIST
Inp	2217.00		NIST
Inp	2220.00		NIST
Inp	2220.00		NIST
Inp	2212.00		NIST
Inp	2215.00		NIST
Inp	2215.00		NIST
Inp	2217.00		NIST
Inp	2220.00		NIST
Inp	2220.00		NIST
Inp	2220.00		NIST
Inp	2222.00		NIST
Inp	2222.00		NIST
Inp	2225.00		NIST
Inp	2227.00		NIST
Inp	2227.00		NIST
Inp	2227.00		NIST
Inp	2191.00		NIST
Inp	2191.00		NIST
Inp	2202.00		NIST
Inp	2200.00		NIST
Inp	2180.00		NIST
Inp	Outlier 2174.00		NIST
Inp	2215.00		NIST
Inp	2212.00		NIST
Inp	2210.00		NIST
Inp	2176.00		NIST
Inp	2190.00		NIST
Inp	2230.00		NIST
Inp	2215.00		NIST
Inp	2215.00		NIST
Inp	Outlier 2174.00		NIST
Inp	2210.00		NIST
Inp	2215.00		NIST
Inp	2202.00		NIST
Inp	2211.00		NIST
Inp	Outlier 2273.80		NIST
Inp	2217.00		NIST
Inp	2215.00		NIST
Inp	2222.00		NIST
Inp	2227.00		NIST
Inp	2180.00		NIST
Inp	2212.00		NIST
Ip	[3062.00; 3062.00]
Ip	3062.00		NIST
Ip	3062.00		NIST
Tfus	487.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[281.92; 732.41]	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			-9.98880e+01
Coefficient B			1.70812e+00
Coefficient C			-1.23082e-03
Coefficient D			3.55000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	281.92	J/mol×K	273.00	Calculated Property
Cp,gas	366.08	J/mol×K	353.78	Calculated Property
Cp,gas	439.09	J/mol×K	434.56	Calculated Property
Cp,gas	502.08	J/mol×K	515.33	Calculated Property
Cp,gas	556.17	J/mol×K	596.11	Calculated Property
Cp,gas	602.48	J/mol×K	676.89	Calculated Property
Cp,gas	642.14	J/mol×K	757.67	Calculated Property
Cp,gas	676.27	J/mol×K	838.44	Calculated Property
Cp,gas	705.98	J/mol×K	919.22	Calculated Property
Cp,gas	732.41	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Nortriptyline.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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

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