Chemical Properties of Zimeldine (CAS 56775-88-3)

InChI

InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-

InChI Key

OYPPVKRFBIWMSX-SXGWCWSVSA-N

Formula

C16H17BrN2

SMILES

CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1

Molecular Weight¹

317.22

CAS

56775-88-3

Other Names

• 2-Propen-1-amine, 3-(4-bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-, (Z)-
• Allylamine, 3-(p-bromophenyl)-N,N-dimethyl-3-(3-pyridyl)-, cis-
• 3-(4-Bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amine, (Z)-
• (Z)-3-(4'-Bromophenyl)-3-(3''-pyridyl)dimethylallylamine
• cis-H 102/09
• Zimelidine
• cis-Zimelidine
• (Z)-Zimelidine
• (Z)-3-[1-(p-Bromophenyl)-3-(dimethylamino)propenyl]pyridine
• H-102/09
• (2Z)-3-(4-Bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amine

• 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	0.5436		Relay (1.0) Calculated Property
ΔfG°	400.83	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	312.84	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	97.71	kJ/mol	Relay (1.0) Calculated Property
IE	8.18	eV	Relay (1.0) Calculated Property
log10WS	-3.87		Relay (1.0) Calculated Property
logPoct/wat	3.837		Crippen Calculated Property
McVol	221.940	ml/mol	McGowan Calculated Property
Pc	2144.87	kPa	Relay (1.0-beta) Calculated Property
Inp	[2206.00; 2206.00]
Inp	2206.00		NIST
Inp	2206.00		NIST
Inp	2206.00		NIST
Tboil	664.39	K	Relay (1.0) Calculated Property
Tc	905.19	K	Relay (1.0) Calculated Property
Tfus	365.18	K	Relay (1.0) Calculated Property
Vc	0.769	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Zimeldine.

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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