3-[(4-azanyl-2-methyl-phenyl)-ethyl-amino]propanoic acid; 4-methylbenzenesulfonic acid

Systemtic Name: 3-[(4-azanyl-2-methyl-phenyl)-ethyl-amino]propanoic acid; 4-methylbenzenesulfonic acid Openeye Name: 3-(4-amino-N-ethyl-2-methyl-anilino)propanoic acid; 4-methylbenzenesulfonic acid CAS Name: 3-(4-amino-N-ethyl-2-methylanilino)propanoic acid; 4-methylbenzenesulfonic acid IUPAC Name: 3-(4-amino-N-ethyl-2-methylanilino)propanoic acid; 4-methylbenzenesulfonic acid Traditional Name: 3-(4-amino-N-ethyl-2-methyl-anilino)propionic acid; tosylic acid Formula: C19H26N2O5S MolecularWeight: 394.48514

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CCC(=O)O)C1=C(C=C(C=C1)N)C.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCN(CCC(=O)O)C1=C(C=C(C=C1)N)C.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C12H18N2O2.C7H8O3S/c1-3-14(7-6-12(15)16)11-5-4-10(13)8-9(11)2;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,8H,3,6-7,13H2,1-2H3,(H,15,16);2-5H,1H3,(H,8,9,10)