4-[[5-bromanyl-2-[(phenylmethyl)amino]phenyl]methyl-ethyl-amino]pyridazine-3-carboxylic acid

Systemtic Name: 4-[[5-bromanyl-2-[(phenylmethyl)amino]phenyl]methyl-ethyl-amino]pyridazine-3-carboxylic acid Openeye Name: 4-[[2-(benzylamino)-5-bromo-phenyl]methyl-ethyl-amino]pyridazine-3-carboxylic acid CAS Name: 4-[[5-bromo-2-[(phenylmethyl)amino]phenyl]methyl-ethylamino]-3-pyridazinecarboxylic acid IUPAC Name: 4-[[2-(benzylamino)-5-bromophenyl]methyl-ethylamino]pyridazine-3-carboxylic acid Traditional Name: 4-[[2-(benzylamino)-5-bromo-benzyl]-ethyl-amino]pyridazine-3-carboxylic acid Formula: C21H21BrN4O2 MolecularWeight: 441.32104

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1=C(C=CC(=C1)Br)NCC2=CC=CC=C2)C3=C(N=NC=C3)C(=O)O

Isomeric SMILES

CCN(CC1=C(C=CC(=C1)Br)NCC2=CC=CC=C2)C3=C(N=NC=C3)C(=O)O

InChI

InChI=1S/C21H21BrN4O2/c1-2-26(19-10-11-24-25-20(19)21(27)28)14-16-12-17(22)8-9-18(16)23-13-15-6-4-3-5-7-15/h3-12,23H,2,13-14H2,1H3,(H,27,28)