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852180-67-7

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Basic Information
CAS No.: 852180-67-7
Name: N-METHYL-N-(3-PYRIDIN-4-YLBENZYL)AMINE
Molecular Structure:
Molecular Structure of 852180-67-7 (N-METHYL-N-(3-PYRIDIN-4-YLBENZYL)AMINE)
Formula: C13H14N2
Molecular Weight: 198.26
Synonyms: N-Methyl-N-(3-pyridin-4-ylbenzyl)amine;N-Methyl(3-(pyridin-4-yl)phenyl)methanamine;
Density: 1.046 g/cm3
Boiling Point: 317.239 °C at 760 mmHg
Flash Point: 145.661 °C
Hazard Symbols: CorrosiveC
Risk Codes: 22
PSA: 24.92000
LogP: 2.85890
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Specification

The IUPAC name of Benzenemethanamine,N-methyl-3-(4-pyridinyl)- is N-methyl-1-(3-pyridin-4-ylphenyl)methanamine. With the CAS registry number 852180-67-7, it is also named as N-Methyl-N-(3-pyridin-4-ylbenzyl)amine. In addition, its molecular formula is C13H14N2 and its molecular weight is 198.26.

The other characteristics of Benzenemethanamine,N-methyl-3-(4-pyridinyl)- can be summarized as: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.096; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 3.971; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 24.92 Å2; (12)Index of Refraction: 1.569; (13)Molar Refractivity: 62.08 cm3; (14)Molar Volume: 189.575 cm3; (15)Polarizability: 24.61×10-24cm3; (16)Surface Tension: 40.872 dyne/cm; (17)Density: 1.046 g/cm3; (18)Flash Point: 145.661 °C; (19)Enthalpy of Vaporization: 55.864 kJ/mol; (20)Boiling Point: 317.239 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CNCc1cccc(c1)c2ccncc2
(2)InChI: InChI=1/C13H14N2/c1-14-10-11-3-2-4-13(9-11)12-5-7-15-8-6-12/h2-9,14H,10H2,1H3
(3)InChIKey: PXCMPGTVPUZXRO-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C13H14N2/c1-14-10-11-3-2-4-13(9-11)12-5-7-15-8-6-12/h2-9,14H,10H2,1H3
(5)Std. InChIKey: PXCMPGTVPUZXRO-UHFFFAOYSA-N