4-[(5-bromanyl-2-phenethyl-phenyl)methyl-ethyl-amino]-2-methyl-benzoic acid

Systemtic Name: 4-[(5-bromanyl-2-phenethyl-phenyl)methyl-ethyl-amino]-2-methyl-benzoic acid Openeye Name: 4-[(5-bromo-2-phenethyl-phenyl)methyl-ethyl-amino]-2-methyl-benzoic acid CAS Name: 4-[(5-bromo-2-phenethylphenyl)methyl-ethylamino]-2-methylbenzoic acid IUPAC Name: 4-[(5-bromo-2-phenethylphenyl)methyl-ethylamino]-2-methylbenzoic acid Traditional Name: 4-[(5-bromo-2-phenethyl-benzyl)-ethyl-amino]-2-methyl-benzoic acid Formula: C25H26BrNO2 MolecularWeight: 452.38344

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1=C(C=CC(=C1)Br)CCC2=CC=CC=C2)C3=CC(=C(C=C3)C(=O)O)C

Isomeric SMILES

CCN(CC1=C(C=CC(=C1)Br)CCC2=CC=CC=C2)C3=CC(=C(C=C3)C(=O)O)C

InChI

InChI=1S/C25H26BrNO2/c1-3-27(23-13-14-24(25(28)29)18(2)15-23)17-21-16-22(26)12-11-20(21)10-9-19-7-5-4-6-8-19/h4-8,11-16H,3,9-10,17H2,1-2H3,(H,28,29)