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X96

Summary
Name:2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide
Formula:C15 H16 N4 O3
Formal charge:0
Formula weight:300.313 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide
OpenEye OEToolkits1.7.02-[[4-(aminomethyl)phenyl]methylamino]-5-nitro-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[O-][N+](=O)c2ccc(NCc1ccc(cc1)CN)c(c2)C(=O)N
SMILES_CANONICALCACTVS3.370NCc1ccc(CNc2ccc(cc2C(N)=O)[N+]([O-])=O)cc1
SMILESCACTVS3.370NCc1ccc(CNc2ccc(cc2C(N)=O)[N+]([O-])=O)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(ccc1CN)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]
SMILESOpenEye OEToolkits1.7.0c1cc(ccc1CN)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]
InChIInChI1.03InChI=1S/C15H16N4O3/c16-8-10-1-3-11(4-2-10)9-18-14-6-5-12(19(21)22)7-13(14)15(17)20/h1-7,18H,8-9,16H2,(H2,17,20)
InChIKeyInChI1.03HSKWJUIRLWHLHC-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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