1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-nitrophenoxy)propan-2-ol

Systemtic Name: 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-nitrophenoxy)propan-2-ol Openeye Name: 1-(3-nitrophenoxy)-3-[4-(p-tolylmethyl)-1,4-diazepan-1-yl]propan-2-ol CAS Name: 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-nitrophenoxy)-2-propanol IUPAC Name: 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-nitrophenoxy)propan-2-ol Traditional Name: 1-[4-(4-methylbenzyl)-1,4-diazepan-1-yl]-3-(3-nitrophenoxy)propan-2-ol Formula: C22H29N3O4 MolecularWeight: 399.48336

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2CCCN(CC2)CC(COC3=CC=CC(=C3)[N+](=O)[O-])O

Isomeric SMILES

CC1=CC=C(C=C1)CN2CCCN(CC2)CC(COC3=CC=CC(=C3)[N+](=O)[O-])O

InChI

InChI=1S/C22H29N3O4/c1-18-6-8-19(9-7-18)15-23-10-3-11-24(13-12-23)16-21(26)17-29-22-5-2-4-20(14-22)25(27)28/h2,4-9,14,21,26H,3,10-13,15-17H2,1H3