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21678-64-8

Basic Information
CAS No.: 21678-64-8
Name: N-(3-(Bis(2-cyanoethyl)amino)phenyl)acetamide
Molecular Structure:
Molecular Structure of 21678-64-8 (N-(3-(Bis(2-cyanoethyl)amino)phenyl)acetamide)
Formula: C14H16N4O
Molecular Weight: 256.307
Synonyms: Acetanilide,3'-[bis(2-cyanoethyl)amino]- (8CI);
EINECS: 244-523-4
Density: 1.201 g/cm3
Boiling Point: 576.7 °C at 760 mmHg
Flash Point: 302.6 °C
Appearance: colorless to light yellow liquid
PSA: 79.92000
LogP: 2.35176
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Specification

The N-(3-(Bis(2-cyanoethyl)amino)phenyl)acetamide, with cas registry number 21678-64-8, belongs to the following product categories: Intermediates of Dyes and Pigments. Its systematic name and its IUPAC name are the same, which is N-{3-[bis(2-cyanoethyl)amino]phenyl}acetamide.

Physical properties about this chemical are: (1)ACD/LogP: -0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.04; (4)ACD/LogD (pH 7.4): -0.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.54; (8)ACD/KOC (pH 7.4): 22.73; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 71.13 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 73.19 cm3; (15)Molar Volume: 213.3 cm3; (16)Polarizability: 29.01×10-24cm3; (17)Surface Tension: 58 dyne/cm; (18)Enthalpy of Vaporization: 86.35 kJ/mol; (19)Vapour Pressure: 2.67E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCN(c1cccc(c1)NC(=O)C)CCC#N
(2)InChI: InChI=1/C14H16N4O/c1-12(19)17-13-5-2-6-14(11-13)18(9-3-7-15)10-4-8-16/h2,5-6,11H,3-4,9-10H2,1H3,(H,17,19)
(3)InChIKey: WDZNAWTYQUZIPL-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C14H16N4O/c1-12(19)17-13-5-2-6-14(11-13)18(9-3-7-15)10-4-8-16/h2,5-6,11H,3-4,9-10H2,1H3,(H,17,19)
(5)Std. InChIKey: WDZNAWTYQUZIPL-UHFFFAOYSA-N