Chemical Properties of 1,5-Pentanediamine, N-(6-methoxy-8-quinolinyl)-N'-(1-methylethyl)- (CAS 86-78-2)

InChI

InChI=1S/C18H27N3O/c1-14(2)19-9-5-4-6-10-20-17-13-16(22-3)12-15-8-7-11-21-18(15)17/h7-8,11-14,19-20H,4-6,9-10H2,1-3H3

InChI Key

VKXQZROIIKPELG-UHFFFAOYSA-N

Formula

C18H27N3O

SMILES

COc1cc(NCCCCCNC(C)C)c2ncccc2c1

Molecular Weight¹

301.43

CAS

86-78-2

Other Names

• Pentaquine
• 8-(5-Isopropylaminoamylamino)-6-methoxyquinoline
• Pentaquin

• 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	0.8401		Relay (1.0) Calculated Property
ΔfG°	273.44	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-91.63	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	107.50	kJ/mol	Relay (1.0) Calculated Property
IE	7.19	eV	Relay (1.0) Calculated Property
log10WS	-3.39		Relay (1.0) Calculated Property
logPoct/wat	3.824		Crippen Calculated Property
McVol	257.070	ml/mol	McGowan Calculated Property
Pc	1796.78	kPa	Relay (1.0-beta) Calculated Property
Inp	[2540.00; 2555.00]
Inp	2540.00		NIST
Inp	2555.00		NIST
Tboil	696.62	K	Relay (1.0) Calculated Property
Tc	935.29	K	Relay (1.0) Calculated Property
Tfus	364.07	K	Relay (1.0) Calculated Property
Vc	0.920	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1,5-Pentanediamine, N-(6-methoxy-8-quinolinyl)-N'-(1-methylethyl)-.

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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