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N-(2-hydroxyethyl)-4-methylbenzamide

PubChem CID
2725902
Structure
N-(2-hydroxyethyl)-4-methylbenzamide_small.png
N-(2-hydroxyethyl)-4-methylbenzamide_3D_Structure.png
Molecular Formula
Synonyms
  • N-(2-hydroxyethyl)-4-methylbenzamide
  • 42469-26-1
  • MFCD00277048
  • Maybridge3_004864
  • SCHEMBL764574
Molecular Weight
179.22 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-07-19
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(2-hydroxyethyl)-4-methylbenzamide.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Bz(4-Me)-Gly-ol
Sequence
G
HELM
PEPTIDE1{[Cc1ccc(cc1)C(=O)NCCO]}$$$$
IUPAC
N-(4-methylbenzoyl)-glycinol

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

N-(2-hydroxyethyl)-4-methylbenzamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C10H13NO2/c1-8-2-4-9(5-3-8)10(13)11-6-7-12/h2-5,12H,6-7H2,1H3,(H,11,13)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

XXWPLMBYQJUAQQ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CC1=CC=C(C=C1)C(=O)NCCO
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C10H13NO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 Nikkaji Number

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
179.22 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
0.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
179.094628657 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
179.094628657 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
49.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
162
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
0
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)

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 GC-MS

Technique
GC/MS
Source of Spectrum
DigiLab GmbH (C) 2024
Copyright
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Thumbnail
Thumbnail

7 Chemical Vendors

8 Literature

8.1 Consolidated References

8.2 Thieme References

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

9.5 Chemical-Gene Co-Occurrences in Patents

10 Biological Test Results

10.1 BioAssay Results

11 Information Sources

CONTENTS