tert-butyl 6-bromanyl-3-methoxy-2-methyl-benzoate; 2-phenylethanamine

Systemtic Name: tert-butyl 6-bromanyl-3-methoxy-2-methyl-benzoate; 2-phenylethanamine Openeye Name: tert-butyl 6-bromo-3-methoxy-2-methyl-benzoate; 2-phenylethanamine CAS Name: 6-bromo-3-methoxy-2-methylbenzoic acid tert-butyl ester; 2-phenylethanamine IUPAC Name: tert-butyl 6-bromo-3-methoxy-2-methylbenzoate; 2-phenylethanamine Traditional Name: 6-bromo-3-methoxy-2-methyl-benzoic acid tert-butyl ester; phenethylamine Formula: C21H28BrNO3 MolecularWeight: 422.35592

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1C(=O)OC(C)(C)C)Br)OC.C1=CC=C(C=C1)CCN

Isomeric SMILES

CC1=C(C=CC(=C1C(=O)OC(C)(C)C)Br)OC.C1=CC=C(C=C1)CCN

InChI

InChI=1S/C13H17BrO3.C8H11N/c1-8-10(16-5)7-6-9(14)11(8)12(15)17-13(2,3)4;9-7-6-8-4-2-1-3-5-8/h6-7H,1-5H3;1-5H,6-7,9H2