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Home> Hot Product Listed Z   > ZINC20425087
25842-32-4 structure

ZINC20425087

Iupac Name:2-(4-benzylpiperidin-1-yl)ethanamine
CAS No.:25842-32-4
Molecular Weight:218.344
Molecular Formula:C11H11NO2 (isomer)
Names and Identifiers
Synonyms

(4-ethoxy-3,5-dimethylphenyl)methanol AC1Q35HC EN300-66692 MCULE-6584696645 MOLPORT-005-235-821 NE31423

Inchi
InChI=1S/C14H22N2/c15-8-11-16-9-6-14(7-10-16)12-13-4-2-1-3-5-13/h1-5,14H,6-12,15H2
InChkey
PCNDXYHWLSHXMV-UHFFFAOYSA-N
Canonical Smiles
C1CN(CCC1CC2=CC=CC=C2)CCN
Properties
Vapour
0.000158mmHg at 25°C
Refractive Index
1.545
Safety and Handling
Risk Statements
R34
Safety Statements
26-36/37/39
Transport
2735
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:218.344g/mol
  • Molecular Formula:C11H11NO2
  • Compound Is Canonicalized:True
  • Exact Mass:218.178
  • Monoisotopic Mass:218.178
  • Complexity:179
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:29.3A^2
  • Heavy Atom Count:16
  • 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: AAADceBzAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHAAQAAAADQDBGAQwAINAAACA AiBCAAACAAAgAAAIiIAIAIgIYCKAkRCUIAAgkACIiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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