3-azanyl-1-phenylmethoxy-heptan-2-one; 4-methylbenzenesulfonic acid

Systemtic Name: 3-azanyl-1-phenylmethoxy-heptan-2-one; 4-methylbenzenesulfonic acid Openeye Name: 3-amino-1-benzyloxy-heptan-2-one; 4-methylbenzenesulfonic acid CAS Name: 3-amino-1-phenylmethoxy-2-heptanone; 4-methylbenzenesulfonic acid IUPAC Name: 3-amino-1-phenylmethoxyheptan-2-one; 4-methylbenzenesulfonic acid Traditional Name: 3-amino-1-benzoxy-heptan-2-one; tosylic acid Formula: C21H29NO5S MolecularWeight: 407.52366

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)COCC1=CC=CC=C1)N.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCCCC(C(=O)COCC1=CC=CC=C1)N.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C14H21NO2.C7H8O3S/c1-2-3-9-13(15)14(16)11-17-10-12-7-5-4-6-8-12;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,13H,2-3,9-11,15H2,1H3;2-5H,1H3,(H,8,9,10)