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Benzeneethanamine, 3-methoxy-N-methyl-N-(trimethylsilyl)-beta,4-bis[(trimethylsilyl)oxy]-

PubChem CID
530213
Structure
Benzeneethanamine, 3-methoxy-N-methyl-N-(trimethylsilyl)-beta,4-bis[(trimethylsilyl)oxy]-_small.png
Benzeneethanamine, 3-methoxy-N-methyl-N-(trimethylsilyl)-beta,4-bis[(trimethylsilyl)oxy]-_3D_Structure.png
Molecular Formula
Synonyms
  • Benzeneethanamine, 3-methoxy-N-methyl-N-(trimethylsilyl)-.beta.,4-bis[(trimethylsilyl)oxy]-
  • Silanamine, N-[2-[3-methoxy-4-[(trimethylsilyl)oxy]phenyl]-N,1,1,1-tetramethyl-2-[(trimethylsilyl)oxy]ethyl]-
  • Metanephrine tri-TMS
  • Metanephrine, tris-TMS
  • Metanephrine, 3TMS derivative
Molecular Weight
413.8 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzeneethanamine, 3-methoxy-N-methyl-N-(trimethylsilyl)-beta,4-bis[(trimethylsilyl)oxy]-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-methoxy-4-trimethylsilyloxyphenyl)-N-methyl-N-trimethylsilyl-2-trimethylsilyloxyethanamine
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C19H39NO3Si3/c1-20(24(3,4)5)15-19(23-26(9,10)11)16-12-13-17(18(14-16)21-2)22-25(6,7)8/h12-14,19H,15H2,1-11H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

ZUOAVMHEWGXAQS-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CN(CC(C1=CC(=C(C=C1)O[Si](C)(C)C)OC)O[Si](C)(C)C)[Si](C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H39NO3Si3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
413.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
413.22377371 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
413.22377371 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
30.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
429
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Standard non-polar
1938 , 1950
Semi-standard non-polar
1907.1

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 4
View All
NIST Number
334023
Library
Main library
Total Peaks
190
m/z Top Peak
116
m/z 2nd Highest
73
m/z 3rd Highest
117
Thumbnail
Thumbnail
2 of 4
View All
NIST Number
141372
Library
Replicate library
Total Peaks
127
m/z Top Peak
116
m/z 2nd Highest
73
m/z 3rd Highest
117
Thumbnail
Thumbnail

6 Information Sources

  1. Japan Chemical Substance Dictionary (Nikkaji)
  2. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Metanephrine, 3TMS derivative
    http://www.nist.gov/srd/nist1a.cfm
  3. SpectraBase
    Silanamine, N-[2-[3-methoxy-4-[(trimethylsilyl)oxy]phenyl]-N,1,1,1-tetramethyl-2-[(trimethylsilyl)oxy]ethyl]-
    https://spectrabase.com/spectrum/CVfYq0MCmXq
    Silanamine, N-[2-[3-methoxy-4-[(trimethylsilyl)oxy]phenyl]-N,1,1,1-tetramethyl-2-[(trimethylsilyl)oxy]ethyl]-
    https://spectrabase.com/spectrum/180a1bWs8wl
  4. PubChem
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