4,6-bis[4-(aminomethyl)anilino]-1H-1,3,5-triazin-2-one | SBID = 566 | Compound | Pubchem logo

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 8
PubChem TPSA/Å2: 130.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): -0.2
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 5.0
Number of H-Bond Acceptors: 3.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 0.0
3D Volume/Å3: 257.3
Sum Formula: C17H19N7O
M / g/mol: 337.4
Complexity: 517.0
Number of Conformers: 11.0

Identifiers

  • Tags: aromatic, typical guest
  • Name: 4,6-bis[4-(aminomethyl)anilino]-1H-1,3,5-triazin-2-one
  • Preferred Abbreviation: Bis(aminomethyl)anilino-1H-1,3,5-triazin-2-one
  • IUPAC Name: 4,6-bis[4-(aminomethyl)anilino]-1H-1,3,5-triazin-2-one
  • CAS:
  • CID: 136776427
  • InChiKey: RROYZCOHTAZVHZ-UHFFFAOYSA-N
  • InChi: InChI=1S/C17H19N7O/c18-9-11-1-5-13(6-2-11)20-15-22-16(24-17(25)23-15)21-14-7-3-12(10-19)4-8-14/h1-8H,9-10,18-19H2,(H3,20,21,22,23,24,25)
  • CanoSmiles: C1=CC(=CC=C1CN)NC2=NC(=NC(=O)N2)NC3=CC=C(C=C3)CN
  • IsoSmiles: C1=CC(=CC=C1CN)NC2=NC(=NC(=O)N2)NC3=CC=C(C=C3)CN