Chemical Properties of Thonzylamine (CAS 91-85-0)

InChI

InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3

InChI Key

GULNIHOSWFYMRN-UHFFFAOYSA-N

Formula

C16H22N4O

SMILES

COc1ccc(CN(CCN(C)C)c2ncccn2)cc1

Molecular Weight¹

286.37

CAS

91-85-0

Other Names

• 1,2-Ethanediamine, N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyrimidinyl-
• 2-((2-(Dimethylamino)ethyl)(p-methoxybenzyl)amino)pyrimidine
• 2-[p-Methoxybenzyl-(2-dimethylaminoethyl)amino]pyrimidine
• Ethylenediamine, N-(p-methoxybenzyl)-N',N'-dimethyl-N-2-pyrimidinyl-
• N,N-Dimethyl-N'-(p-methoxybenzyl)-N'-(2-pyrimidyl)ethylenediamine
• N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-pyrimidin-2-ylethane-1,2-diamine
• NCI-C60708
• Neohetramine
• Pyrimidine, 2-[[2-(dimethylamino)ethyl](p-methoxybenzyl)amino]-
• Tonzilamine

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-2.99		Aq. Solubility Prediction
logPoct/wat	2.053		Crippen Calculated Property
McVol	234.570	ml/mol	McGowan Calculated Property
Inp	[2172.00; 2215.00]
Inp	Outlier 2172.00		NIST
Inp	2200.00		NIST
Inp	2215.00		NIST
Inp	2210.00		NIST
Inp	2203.00		NIST
Inp	2203.00		NIST
I	[3095.00; 3095.00]
I	3095.00		NIST
I	3095.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Thonzylamine.

Sources

• 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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