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Home> Hot Product Listed T   > T6615628
177028-85-2 structure

T6615628

Iupac Name:2-(4-methoxycyclohexa-1,3-dien-1-yl)ethanamine
CAS No.:177028-85-2
Molecular Weight:153.225
Molecular Formula:C20H23NO4 (isomer)
Names and Identifiers
Synonyms

3-ethyl-1-(1-methanesulfonylpiperidin-4-yl)-3-[(oxolan-3-yl)methyl]urea MCULE-4860278366 MOLPORT-009-558-438 Z494687882

Inchi
InChI=1S/C9H15NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2,4H,3,5-7,10H2,1H3
InChkey
UZKUCZXFZYIKMH-UHFFFAOYSA-N
Canonical Smiles
COC1=CC=C(CC1)CCN
Computational chemical data
  • Molecular Weight:153.225g/mol
  • Molecular Formula:C20H23NO4
  • Compound Is Canonicalized:True
  • Exact Mass:153.115
  • Monoisotopic Mass:153.115
  • Complexity:182
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:35.2A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAADATBgAYCAABABACA AiBCAAAACAAgIAAACIAAAAgIAAIAgQAAAAAEkAAIgAOQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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