InChI=1/C20H33NO3.ClH/c1-7-21(8-2)13-16(5)17(6)24-20(22)18-9-11-19(12-10-18)23-14-15(3)4;/h9-12,15-17H,7-8,13-14H2,1-6H3;1H

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Search term: XVCRYGWPPJRQJP
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Inherent Properties, Identifiers and References

ChemSpider ID:	118543
Empirical Formula:	C₂₀H₃₄ClNO₃
Molecular Weight:	371.9419
Nominal Mass:	371 Da
Average Mass:	371.9419 Da
Monoisotopic Mass:	371.222722 Da

Systematic Name:

4-(diethylamino)-3-methylbutan-2-yl 4-(2-methylpropoxy)benzoate hydrochloride (1:1)

SMILES:

Cl.O=C(OC(C)C(C)CN(CC)CC)c1ccc(OCC(C)C)cc1 Copy

InChI:

InChI=1/C20H33NO3.ClH/c1-7-21(8-2)13-16(5)17(6)24-20(22)18-9-11-19(12-10-18)23-14-15(3)4;/h9-12,15-17H,7-8,13-14H2,1-6H3;1H Copy

InChIKey:

XVCRYGWPPJRQJP-UHFFFAOYAY

Std. InChI:

InChI=1S/C20H33NO3.ClH/c1-7-21(8-2)13-16(5)17(6)24-20(22)18-9-11-19(12-10-18)23-14-15(3)4;/h9-12,15-17H,7-8,13-14H2,1-6H3;1H Copy

Std. InChIKey:

XVCRYGWPPJRQJP-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:	5.81	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	2.72	ACD/LogD (pH 7.4):	3.27
ACD/BCF (pH 5.5):	12.56	ACD/BCF (pH 7.4):	44.64
ACD/KOC (pH 5.5):	28.27	ACD/KOC (pH 7.4):	100.47
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	11	Polar Surface Area:	38.77 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	209.9 °C	Enthalpy of Vaporization:	67.78 kJ/mol
Boiling Point:	423.5 °C at 760 mmHg	Vapour Pressure:	2.23E-07 mmHg at 25°C

Royal Society of Chemistry