InChI=1/C20H25NO2.ClH/c1-16(21(2)3)15-20(19(22)23-4,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16H,15H2,1-4H3;1H

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Inherent Properties, Identifiers and References

ChemSpider ID:	103298
Empirical Formula:	C₂₀H₂₆ClNO₂
Molecular Weight:	347.8789
Nominal Mass:	347 Da
Average Mass:	347.8789 Da
Monoisotopic Mass:	347.165207 Da

Systematic Name:

methyl 4-(dimethylamino)-2,2-diphenylpentanoate hydrochloride (1:1)

SMILES:

Cl.O=C(OC)C(c1ccccc1)(c2ccccc2)CC(N(C)C)C Copy

InChI:

InChI=1/C20H25NO2.ClH/c1-16(21(2)3)15-20(19(22)23-4,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16H,15H2,1-4H3;1H Copy

InChIKey:

FEQRJVHEMSQPFZ-UHFFFAOYAN

Std. InChI:

InChI=1S/C20H25NO2.ClH/c1-16(21(2)3)15-20(19(22)23-4,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16H,15H2,1-4H3;1H Copy

Std. InChIKey:

FEQRJVHEMSQPFZ-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

ACD/LogP:	4.67	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.69	ACD/LogD (pH 7.4):	2.98
ACD/BCF (pH 5.5):	2.18	ACD/BCF (pH 7.4):	42.51
ACD/KOC (pH 5.5):	8.64	ACD/KOC (pH 7.4):	168.67
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	29.54 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	131.8 °C	Enthalpy of Vaporization:	67.4 kJ/mol
Boiling Point:	420.2 °C at 760 mmHg	Vapour Pressure:	2.87E-07 mmHg at 25°C

Royal Society of Chemistry