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Benzhydrol, alpha-(2-(ethylmethyl)amino-1-methylethyl)-, hydrobromide

PubChem CID
203412
Structure
Benzhydrol, alpha-(2-(ethylmethyl)amino-1-methylethyl)-, hydrobromide_small.png
Benzhydrol, alpha-(2-(ethylmethyl)amino-1-methylethyl)-, hydrobromide_3D_Structure.png
Molecular Formula
Synonyms
  • alpha-(2-(Ethylmethyl)amino-1-methylethyl)benzhydrol hydrobromide
  • 1,1-Diphenyl-2-methyl-3-(N-ethyl-N-methylamino)propanol hydrobromide
  • 14326-28-4
  • Benzhydrol, alpha-(2-(ethylmethyl)amino-1-methylethyl)-, hydrobromide
  • DTXSID70931796
Molecular Weight
364.3 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzhydrol, alpha-(2-(ethylmethyl)amino-1-methylethyl)-, hydrobromide.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[ethyl(methyl)amino]-2-methyl-1,1-diphenylpropan-1-ol;hydrobromide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C19H25NO.BrH/c1-4-20(3)15-16(2)19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16,21H,4,15H2,1-3H3;1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

CCN(C)CC(C)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H26BrNO
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

14326-28-4

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
364.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
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
363.11978 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
363.11978 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
23.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
274
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
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 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Classification

8.1 ChemIDplus

9 Information Sources

  1. ChemIDplus
    Benzhydrol, alpha-(2-(ethylmethyl)amino-1-methylethyl)-, hydrobromide
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0014326284
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    3-[Ethyl(methyl)amino]-2-methyl-1,1-diphenylpropan-1-ol--hydrogen bromide (1/1)
    https://comptox.epa.gov/dashboard/DTXSID70931796
  3. Wikidata
    3-[Ethyl(methyl)amino]-2-methyl-1,1-diphenylpropan-1-ol--hydrogen bromide (1/1)
    https://www.wikidata.org/wiki/Q82907379
  4. PubChem
CONTENTS