Amitriptyline (CAS 50-48-6)

InChI

InChI=1S/C20H23N/c1-21(2)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

KRMDCWKBEZIMAB-UHFFFAOYSA-N

Formula

C20H23N

SMILES

CN(C)CCC=C1c2ccccc2CCc2ccccc21

Molecular Weight¹

277.40

CAS

50-48-6

Other Names

1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-
10,11-Dihydro-5-(«gamma»-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene
10,11-Dihydro-5-(Â«gammaÂ»-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene
10,11-Dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-«DELTA»5,«gamma»-propylamine
10,11-Dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-Â«DELTAÂ»5,Â«gammaÂ»-propylamine
3-(10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine
5-(3'-Dimethylaminopropylidene)-dibenzo-(a,d)(1,4)-cycloheptadiene
5-(3-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene
5-(«gamma»-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene
5-(«gamma»-Dimethylaminopropylidene)-5H-Dibenzo[a,d][1,4]cycloheptadiene
5-(«gamma»-Dimethylaminopropylidene)-5H-dibenzo(a,d)-10,11-dihydrocycloheptene
5-(«gamma»-Dimethylaminopropylidine)-5H-dibenzo(a,d)(1,4)cycloheptadiene
5-(Â«gammaÂ»-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene
5-(Â«gammaÂ»-Dimethylaminopropylidene)-5H-Dibenzo[a,d][1,4]cycloheptadiene
5-(Â«gammaÂ»-Dimethylaminopropylidene)-5H-dibenzo(a,d)-10,11-dihydrocycloheptene
5-(Â«gammaÂ»-Dimethylaminopropylidine)-5H-dibenzo(a,d)(1,4)cycloheptadiene
5H-Dibenzo[a,d]cycloheptene-«DELTA»5,«gamma»-propylamine, 10,11-dihydro-N,N-dimethyl-
5H-Dibenzo[a,d]cycloheptene-Â«DELTAÂ»5,Â«gammaÂ»-propylamine, 10,11-dihydro-N,N-dimethyl-
Adepress
Adepril
Amitriptylin
Amitryptiline
Damilan
Damilen
Damitriptyline
Elanil
Elavil
Flavyl
Lantron
Proheptadiene
Ro 4-1575
Seroten
Triptanol
Triptisol
Tryptanol

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.
I : 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.

Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Please note that you need to enable javascript to get access to all the properties. Here is how to do it for Internet Explorer and for Firefox.

Physical Properties

Property	Value	Unit	Source
Δ_fG°	547.78	kJ/mol	Joback Calculated Property
Δ_fH°_gas	230.69	kJ/mol	Joback Calculated Property
Δ_fusH°	35.27	kJ/mol	Joback Calculated Property
Δ_vapH°	69.04	kJ/mol	Joback Calculated Property
IE	[8.26; 8.32]	eV
IE	8.26 ± 0.07	eV	NIST
IE	8.32 ± 0.08	eV	NIST
log₁₀WS	[-4.55; -4.46]
log₁₀WS	-4.46		Rytting...
log₁₀WS	-4.55		Aq. Sol...
logP_oct/wat	4.169		Crippen Calculated Property
McVol	239.960	ml/mol	McGowan Calculated Property
P_c	1864.33	kPa	Joback Calculated Property
I_np	[2162.00; 2252.00]
I_np	2182.00		NIST
I_np	2194.00		NIST
I_np	2188.00		NIST
I_np	2201.00		NIST
I_np	Outlier 2236.00		NIST
I_np	2185.00		NIST
I_np	2195.00		NIST
I_np	2220.00		NIST
I_np	2200.00		NIST
I_np	Outlier 2252.00		NIST
I_np	2194.00		NIST
I_np	2179.00		NIST
I_np	2179.00		NIST
I_np	2187.00		NIST
I_np	2192.00		NIST
I_np	2169.00		NIST
I_np	2162.00		NIST
I_np	2190.00		NIST
I_np	2208.00		NIST
I_np	2181.00		NIST
I_np	2208.00		NIST
I_np	2196.00		NIST
I_np	2166.00		NIST
I_np	2191.00		NIST
I_np	2200.00		NIST
I_np	2209.00		NIST
I_np	2174.00		NIST
I_np	2181.00		NIST
I_np	2162.00		NIST
I_np	2179.00		NIST
I_np	2210.00		NIST
I_np	2210.00		NIST
I_np	2190.00		NIST
I_np	2190.00		NIST
I_np	2181.00		NIST
I_np	2200.00		NIST
I_np	2204.00		NIST
I_np	2162.00		NIST
I_np	2196.00		NIST
I_np	2200.00		NIST
I_np	2220.00		NIST
I_np	2208.00		NIST
I	[2924.00; 2924.00]
I	2924.00		NIST
I	2924.00		NIST
T_boil	750.81	K	Joback Calculated Property
T_c	982.62	K	Joback Calculated Property
T_fus	387.65	K	Aq. Sol...
V_c	0.898	m³/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[685.45; 779.29]	J/mol×K	[750.81; 982.62]

C_p,gas	685.45	J/mol×K	750.81	Joback Calculated Property
C_p,gas	703.74	J/mol×K	789.44	Joback Calculated Property
C_p,gas	720.79	J/mol×K	828.08	Joback Calculated Property
C_p,gas	736.74	J/mol×K	866.71	Joback Calculated Property
C_p,gas	751.71	J/mol×K	905.35	Joback Calculated Property
C_p,gas	765.85	J/mol×K	943.98	Joback Calculated Property
C_p,gas	779.29	J/mol×K	982.62	Joback Calculated Property

Similar Compounds

Find more compounds similar to Amitriptyline.

Sources

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.

Chemical Properties of Amitriptyline (CAS 50-48-6)

Physical Properties

Temperature Dependent Properties

Similar Compounds

Sources