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4-(Dibenzylamino)cyclohexanone hydrochloride

PubChem CID
66570716
Structure
4-(Dibenzylamino)cyclohexanone hydrochloride_small.png
4-(Dibenzylamino)cyclohexanone hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 4-(Dibenzylamino)cyclohexanone hydrochloride
  • 1416352-02-7
  • 4-(dibenzylamino)cyclohexan-1-one hydrochloride
  • 4-(dibenzylamino)cyclohexan-1-one;hydrochloride
  • 4-(DIBENZYLAMINO)CYCLOHEXANONE HCL
Molecular Weight
329.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2012-11-16
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-(Dibenzylamino)cyclohexanone hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(dibenzylamino)cyclohexan-1-one;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C20H23NO.ClH/c22-20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18;/h1-10,19H,11-16H2;1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1CC(=O)CCC1N(CC2=CC=CC=C2)CC3=CC=CC=C3.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H24ClNO
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
329.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
329.1546421 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
329.1546421 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
20.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
312
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Cyclohexanone, 4-[bis(phenylmethyl)amino]-, hydrochloride (1:1)
    https://commonchemistry.cas.org/detail?cas_rn=1416352-02-7
  2. PubChem
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