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3085-82-3

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Basic Information
CAS No.: 3085-82-3
Name: n-(1-methylethyl)-n-phenyl-4-benzenediamine
Molecular Structure:
Molecular Structure of 3085-82-3 (n-(1-methylethyl)-n-phenyl-4-benzenediamine)
Formula: C15H18N2
Molecular Weight: 226.321
Synonyms: N-Isopropyl-N-phenyl-1,4-benzenediamine;
EINECS: 221-404-5
Density: 1.079 g/cm3
Boiling Point: 387.7 °C at 760 mmHg
Flash Point: 167.6 °C
PSA: 29.26000
LogP: 4.39650
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Specification

The 1,4-Benzenediamine,N1-(1-methylethyl)-N1-phenyl-, with the CAS registry number 3085-82-3, is also known as N-Isopropyl-N-phenyl-1,4-benzenediamine. Its EINECS registry number is 221-404-5. This chemical's molecular formula is C15H18N2 and molecular weight is 226.3168. What's more, its IUPAC name is 4-N-Phenyl-4-N-propan-2-ylbenzene-1,4-diamine.

Physical properties about 1,4-Benzenediamine,N1-(1-methylethyl)-N1-phenyl- are: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.05; (4)ACD/LogD (pH 7.4): 3.19; (5)ACD/BCF (pH 5.5): 111.89; (6)ACD/BCF (pH 7.4): 157.48; (7)ACD/KOC (pH 5.5): 923.19; (8)ACD/KOC (pH 7.4): 1299.41; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 6.48 Å2; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 73.79 cm3; (15)Molar Volume: 209.6 cm3; (16)Polarizability: 29.25×10-24 cm3; (17)Surface Tension: 46.1 dyne/cm; (18)Density: 1.079 g/cm3; (19)Flash Point: 167.6 °C; (20)Enthalpy of Vaporization: 63.68 kJ/mol; (21)Boiling Point: 387.7 °C at 760 mmHg; (22)Vapour Pressure: 3.24E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N(c1ccccc1)(c2ccc(cc2)N)C(C)C
(2) InChI: InChI=1/C15H18N2/c1-12(2)17(14-6-4-3-5-7-14)15-10-8-13(16)9-11-15/h3-12H,16H2,1-2H3
(3) InChIKey: VRKQEIXDEZVPSY-UHFFFAOYAE