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Furfurylamine, N-(p-chloro-alpha-methylphenethyl)-N-methyl-, cyclohexanesulfamate, (+-)-

PubChem CID
22101
Structure
Furfurylamine, N-(p-chloro-alpha-methylphenethyl)-N-methyl-, cyclohexanesulfamate, (+-)-_small.png
Molecular Formula
Synonyms
  • N-(p-Chloro-alpha-methylphenethyl)-N-methylfurfurylamine cyclohexanesulfamate
  • Furfurylamine, N-(p-chloro-alpha-methylphenethyl)-N-methyl-, cyclohexanesulfamate, (+-)-
  • 5843-56-1
Molecular Weight
443.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Furfurylamine, N-(p-chloro-alpha-methylphenethyl)-N-methyl-, cyclohexanesulfamate, (+-)-.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-chlorophenyl)propan-2-yl-(furan-2-ylmethyl)-methylazanium;N-cyclohexylsulfamate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C15H18ClNO.C6H13NO3S/c1-12(10-13-5-7-14(16)8-6-13)17(2)11-15-4-3-9-18-15;8-11(9,10)7-6-4-2-1-3-5-6/h3-9,12H,10-11H2,1-2H3;6-7H,1-5H2,(H,8,9,10)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC(CC1=CC=C(C=C1)Cl)[NH+](C)CC2=CC=CO2.C1CCC(CC1)NS(=O)(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C21H31ClN2O4S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

5843-56-1

2.3.2 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
443.0 g/mol
Reference
Computed by PubChem 2.2 (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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
442.1693063 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
442.1693063 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
95.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
428
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
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
    Furfurylamine, N-(p-chloro-alpha-methylphenethyl)-N-methyl-, cyclohexanesulfamate, (+-)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0005843561
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. Wikidata
    Cyclohexylsulfamic acid--1-(4-chlorophenyl)-N-[(furan-2-yl)methyl]-N-methylpropan-2-amine (1/1)
    https://www.wikidata.org/wiki/Q82958093
  3. PubChem
  4. NCBI
CONTENTS