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13002-64-7

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Basic Information
CAS No.: 13002-64-7
Name: N,N-bis(2-aminoethyl)-1,3-propanediamine
Article Data: 3
Molecular Structure:
Molecular Structure of 13002-64-7 (N,N-bis(2-aminoethyl)-1,3-propanediamine)
Formula: C7H20N4
Molecular Weight: 160.263
Synonyms: Bis(2-aminoethyl)(3-aminopropyl)amine;
EINECS: 225-254-1
Density: 0.987 g/cm3
Boiling Point: 259.616 °C at 760 mmHg
Flash Point: 109.545 °C
PSA: 81.30000
LogP: 0.65550
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Specification

The 1,3-Propanediamine,N1,N1-bis(2-aminoethyl)-, with the CAS registry number 13002-64-7, is also known as Bis(2-aminoethyl)(3-aminopropyl)amine. This chemical's molecular formula is C7H20N4 and molecular weight is 160.2605. What's more, its systematic name is N,N-Bis(2-aminoethyl)propane-1,3-diamine.

Physical properties about 1,3-Propanediamine,N1,N1-bis(2-aminoethyl)- are: (1)ACD/LogP: -2.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -7; (4)ACD/LogD (pH 7.4): -7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 81.3 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 48.806 cm3; (15)Molar Volume: 162.368 cm3; (16)Polarizability: 19.348×10-24 cm3; (17)Surface Tension: 46.254 dyne/cm; (18)Density: 0.987 g/cm3; (19)Flash Point: 109.545 °C; (20)Enthalpy of Vaporization: 49.727 kJ/mol; (21)Boiling Point: 259.616 °C at 760 mmHg; (22)Vapour Pressure: 0.013 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: NCCN(CCCN)CCN
(2) InChI: InChI=1/C7H20N4/c8-2-1-5-11(6-3-9)7-4-10/h1-10H2
(3) InChIKey: VHCPBLNDTKVHTI-UHFFFAOYAA