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NSC46677 4-[1-(4-dimethylaminophenyl)ethyl]-3-nitroaniline,Canonical S

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摘 要:NSC46677 4-[1-(4-dimethylaminophenyl)ethyl]-3-nitroaniline,Canonical SMILES: CC(C1=CC=C(C=C1)N(C)C)C2=C(C=C(C=C2)N)[N+](=O)[O-],InChI: InChI=1/C16H19N3O2/c1-11(12-4-7-14(8-5-12)18(2)3)15-9-6-13(17)10-16(15),19(20)21/h4-11H,17H2,1-3H3,Molecular Weight
[Synonyms]
NSC46677
[Structure]
NSC46677 4-[1-(4-dimethylaminophenyl)ethyl]-3-nitroaniline,Canonical S

[ Properties Computed from Structure]
Molecular Weight285.34096 [g/mol]
Molecular FormulaC16H19N3O2
XLogP3.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Exact Mass285.147727
MonoIsotopic Mass285.147727
Topological Polar Surface Area72.4
Heavy Atom Count21
Formal Charge0
Complexity348
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-[1-(4-dimethylaminophenyl)ethyl]-3-nitroaniline
Canonical SMILES: CC(C1=CC=C(C=C1)N(C)C)C2=C(C=C(C=C2)N)[N+](=O)[O-]
InChI: InChI=1/C16H19N3O2/c1-11(12-4-7-14(8-5-12)18(2)3)15-9-6-13(17)10-16(15)
19(20)21/h4-11H,17H2,1-3H3

 
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