4-[[3-(1-adamantyl)-4-methoxy-phenyl]methylamino]benzoic acid

Systemtic Name: 4-[[3-(1-adamantyl)-4-methoxy-phenyl]methylamino]benzoic acid Openeye Name: 4-[[3-(1-adamantyl)-4-methoxy-phenyl]methylamino]benzoic acid CAS Name: 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylamino]benzoic acid IUPAC Name: 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylamino]benzoic acid Traditional Name: 4-[[3-(1-adamantyl)-4-methoxy-benzyl]amino]benzoic acid Formula: C25H29NO3 MolecularWeight: 391.50266

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC1=C(C=C(C=C1)CNC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C25H29NO3/c1-29-23-7-2-16(15-26-21-5-3-20(4-6-21)24(27)28)11-22(23)25-12-17-8-18(13-25)10-19(9-17)14-25/h2-7,11,17-19,26H,8-10,12-15H2,1H3,(H,27,28)