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Mandelamide, N-(1-naphthylethyl)-

PubChem CID
593369
Structure
Mandelamide, N-(1-naphthylethyl)-_small.png
Mandelamide, N-(1-naphthylethyl)-_3D_Structure.png
Molecular Formula
Synonyms
  • Mandelamide, N-(1-naphthylethyl)-
  • XITSFTDXTLVNJX-UHFFFAOYSA-N
  • 2-Hydroxy-N-[1-(1-naphthyl)ethyl]-2-phenylacetamide #
Molecular Weight
305.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Mandelamide, N-(1-naphthylethyl)-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-N-(1-naphthalen-1-ylethyl)-2-phenylacetamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C20H19NO2/c1-14(17-13-7-11-15-8-5-6-12-18(15)17)21-20(23)19(22)16-9-3-2-4-10-16/h2-14,19,22H,1H3,(H,21,23)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

XITSFTDXTLVNJX-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(C1=CC=CC2=CC=CC=C21)NC(=O)C(C3=CC=CC=C3)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C20H19NO2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
305.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
305.141578849 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
305.141578849 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
49.3Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
391
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
2
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 2010.01.29)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
163885
Library
Main library
Total Peaks
149
m/z Top Peak
155
m/z 2nd Highest
156
m/z 3rd Highest
107
Thumbnail
Thumbnail
2 of 3
View All
Instrument Name
311A
Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Information Sources

  1. 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
    Mandelamide, N-(1-naphthylethyl)-
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    MANDELIC ACID AMIDE, N-(1-NAPHTHYLETHYL)-
    https://spectrabase.com/spectrum/AqL28DO1BSA
    Mandelamide, N-(1-naphthylethyl)-
    https://spectrabase.com/spectrum/CHxLiYpy0yc
  3. PubChem
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