Chemical Properties of Doxylamine (CAS 469-21-6)

InChI

InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3

InChI Key

HCFDWZZGGLSKEP-UHFFFAOYSA-N

Formula

C17H22N2O

SMILES

CN(C)CCOC(C)(c1ccccc1)c1ccccn1

Molecular Weight¹

270.37

CAS

469-21-6

Other Names

• 2-(«alpha»-(2-(Dimethylamino)ethoxy)-«alpha»-methylbenzyl)pyridine
• 2-(«alpha»-(2-(Dimethylamino)ethoxy)-«alpha»-methylbenzyl)pyridine
• Ethanamine, N,N-dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]-
• N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
• NCI C60684
• Phenyl-2-pyridylmethyl-«beta»-N,N-dimethylaminoethyl ether
• Phenyl-2-pyridylmethyl-«beta»-N,N-dimethylaminoethyl ether
• Pyridine, 2-[«alpha»-[2-(dimethylamino)ethoxy]-«alpha»-methylbenzyl]-
• Pyridine, 2-[«alpha»-[2-(dimethylamino)ethoxy]-«alpha»-methylbenzyl]-
• «alpha»-Dimethylaminoethoxyphenylmethyl-2-picoline
• «alpha»-Dimethylaminoethoxyphenylmethyl-2-picoline

• 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	0.5860		Relay (... Calculated Property
ΔfG°	279.50	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	52.74	kJ/mol	Relay (... Calculated Property
ΔvapH°	85.57	kJ/mol	Relay (... Calculated Property
IE	8.27	eV	Relay (... Calculated Property
log10WS	-2.82		Aq. Sol...
logPoct/wat	2.923		Crippen Calculated Property
McVol	228.700	ml/mol	McGowan Calculated Property
Pc	1936.75	kPa	Relay (... Calculated Property ⚠️
Inp	[1888.00; 1968.00]
Inp	1945.00		NIST
Inp	1958.00		NIST
Inp	1925.00		NIST
Inp	1888.00		NIST
Inp	1890.00		NIST
Inp	1915.00		NIST
Inp	1920.00		NIST
Inp	1964.00		NIST
Inp	1888.00		NIST
Inp	1906.00		NIST
Inp	1968.00		NIST
Inp	1890.00		NIST
Tboil	592.93	K	Relay (... Calculated Property
Tc	848.54	K	Relay (... Calculated Property
Tfus	315.57	K	Relay (... Calculated Property
Vc	0.832	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Doxylamine.

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
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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