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2-(1-Hydroxypropyl) Promazine

PubChem CID
547308
Structure
2-(1-Hydroxypropyl) Promazine_small.png
2-(1-Hydroxypropyl) Promazine_3D_Structure.png
Molecular Formula
Synonyms
  • 2-(1-Hydroxypropyl) Promazine
  • 110080-35-8
  • 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-ol
  • 2-(1-hydroxypropyl)promazine
  • Promazine, 2-(1-hydroxypropyl)
Molecular Weight
342.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(1-Hydroxypropyl) Promazine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C20H26N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14,18,23H,4,7,12-13H2,1-3H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

CCC(C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C20H26N2OS
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
342.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
342.17658463 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
342.17658463 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
52Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
392
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
74692
Library
Main library
Total Peaks
10
m/z Top Peak
58
m/z 2nd Highest
86
m/z 3rd Highest
198
Thumbnail
Thumbnail
2 of 3
View All
Source of Spectrum
JH-1982-38-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Chemical Co-Occurrences in Literature

7.2 Chemical-Gene Co-Occurrences in Literature

8 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
    2-(1-Hydroxypropyl)promazine
    http://www.nist.gov/srd/nist1a.cfm
  3. SpectraBase
    1-(10-[3-(Dimethylamino)propyl]-10H-phenothiazin-2-yl)-1-propanol
    https://spectrabase.com/spectrum/2fWccIqZhGW
    1-(10-[3-(Dimethylamino)propyl]-10H-phenothiazin-2-yl)-1-propanol
    https://spectrabase.com/spectrum/F4Quqw6ZE8Q
  4. PubChem
CONTENTS