N~1~,N~1~-diethyl-N~4~-(2-nitrophenyl)pentane-1,4-diamine 5424-65-7

Details:

【Name】
N~1~,N~1~-diethyl-N~4~-(2-nitrophenyl)pentane-1,4-diamine
【CAS Registry number】
5424-65-7
【Synonyms】
n1,n1-diethyl-n4-(2-nitrophenyl)pentane-1,4-diamine
NSC12250
AC1L5CZS
AC1Q206N
MolPort-005-214-287
AR-1K4929
NSC-12250
1-N,1-N-diethyl-4-N-(2-nitrophenyl)pentane-1,4-diamine
【Molecular Formula】
C15H25N3O2 (Products with the same molecular formula)
【Molecular Weight】
279.3779
【Inchi】
InChI=1/C15H25N3O2/c1-4-17(5-2)12-8-9-13(3)16-14-10-6-7-11-15(14)18(19)20/h6-7,10-11,13,16H,4-5,8-9,12H2,1-3H3
【Canonical SMILES】
CCN(CC)CCCC(C)NC1=CC=CC=C1[N+](=O)[O-]
【MOL File】
5424-65-7.mol
Chemical and Physical Properties
【Density】
1.072g/cm3
【Boiling Point】
411.5°C at 760 mmHg
【Refractive Index】
1.551
【Flash Point】
202.7°C
【Computed Properties】
Molecular Weight:279.3779 [g/mol]
Molecular Formula:C15H25N3O2
XLogP3-AA:4.2
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:8
Exact Mass:279.194677
MonoIsotopic Mass:279.194677
Topological Polar Surface Area:61.1
Heavy Atom Count:20
Formal Charge:0
Complexity:277
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:1
Effective Rotor Count:9
Conformer Sampling RMSD:0.8
CID Conformer Count:269