Free Chemical Databases
-
[Synonyms]
NSC156582
[Structure]
[ Properties Computed from Structure]
Molecular Weight 299.36754 [g/mol] Molecular Formula C17H21N3O2 XLogP 4.1 H-Bond Donor 0 H-Bond Acceptor 4 Rotatable Bond Count 4 Exact Mass 299.163377 MonoIsotopic Mass 299.163377 Topological Polar Surface Area 49.6 Heavy Atom Count 22 Formal Charge 0 Complexity 359 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 4-[(4-dimethylaminophenyl)methyl]-N,N-dimethyl-3-nitroaniline
Canonical SMILES: CN(C)C1=CC=C(C=C1)CC2=C(C=C(C=C2)N(C)C)[N+](=O)[O-]
InChI: InChI=1/C17H21N3O2/c1-18(2)15-8-5-13(6-9-15)11-14-7-10-16(19(3)4)12-17
(14)20(21)22/h5-10,12H,11H2,1-4H3
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