Basic information
- Name:
Ethanamine,N,N-diethyl-2-[4-(phenylmethyl)phenoxy]-
- Superlist Name:
- Tesmilifene
- CAS No.:
98774-23-3
- Molecular Structure:
![Molecular Structure of 98774-23-3 (Ethanamine,N,N-diethyl-2-[4-(phenylmethyl)phenoxy]-)](http://www.lookchem.com/300w/2010/0625/98774-23-3.jpg)
- Formula:
- C19H25NO
- Molecular Weight:
- 283.41
- Synonyms:
- Triethylamine,2-(a-phenyl-p-tolyloxy)- (5CI);DPPE;N,N-Diethyl-2-(p-benzylphenoxy)ethylamine;N,N-Diethyl-2-[4-(phenylmethyl)phenoxy]ethanamine;
- Density:
- 1.002 g/cm3
- Boiling Point:
- 397 °C at 760 mmHg
- Flash Point:
- 116.8 °C
- Appearance:
- Transparent, colorless liquid
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Specification
The Ethanamine,N,N-diethyl-2-[4-(phenylmethyl)phenoxy]-, with CAS registry number 98774-23-3, has the systematic name of 2-(4-benzylphenoxy)-N,N-diethylethanamine. And its IUPAC name is the same one. And this chemical has related registry number of 92981-78-7 (hydrochloride).
Physical properties of Ethanamine,N,N-diethyl-2-[4-(phenylmethyl)phenoxy]-: (1)ACD/LogP: 5.04; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 2.86; (5)ACD/BCF (pH 5.5): 3.47; (6)ACD/BCF (pH 7.4): 26.14; (7)ACD/KOC (pH 5.5): 11.43; (8)ACD/KOC (pH 7.4): 86.13; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 89.13 cm3; (15)Molar Volume: 282.6 cm3; (16)Polarizability: 35.33×10-24cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Enthalpy of Vaporization: 64.74 kJ/mol; (19)Vapour Pressure: 1.64E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccc(cc1)Cc2ccccc2)CCN(CC)CC
(2)InChI: InChI=1/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3
(3)InChIKey: NFIXBCVWIPOYCD-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3
(5)Std. InChIKey: NFIXBCVWIPOYCD-UHFFFAOYSA-N