1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol; 1,3,7-trimethylpurine-2,6-dione CAS Name: 1-(1-naphthalenyloxy)-3-(propan-2-ylamino)-2-propanol; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; 1-(isopropylamino)-3-(1-naphthoxy)propan-2-ol Formula: C24H31N5O4 MolecularWeight: 453.53404

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C16H21NO2.C8H10N4O2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h3-9,12,14,17-18H,10-11H2,1-2H3;4H,1-3H3