benzene; 2-(2-nitro-1-phenyl-ethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

Systemtic Name: benzene; 2-(2-nitro-1-phenyl-ethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine Openeye Name: benzene; 2-(2-nitro-1-phenyl-ethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine CAS Name: benzene; 2-(2-nitro-1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine IUPAC Name: benzene; 2-(2-nitro-1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine Traditional Name: benzene; [2-(2-nitro-1-phenyl-ethyl)-3,4,5,6-tetrahydro-2H-azepin-7-yl]amine Formula: C20H25N3O2 MolecularWeight: 339.4314

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=NC(C1)C(C[N+](=O)[O-])C2=CC=CC=C2)N.C1=CC=CC=C1

Isomeric SMILES

C1CCC(=NC(C1)C(C[N+](=O)[O-])C2=CC=CC=C2)N.C1=CC=CC=C1

InChI

InChI=1S/C14H19N3O2.C6H6/c15-14-9-5-4-8-13(16-14)12(10-17(18)19)11-6-2-1-3-7-11;1-2-4-6-5-3-1/h1-3,6-7,12-13H,4-5,8-10H2,(H2,15,16);1-6H