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Benzeneethanamine, alpha-methyl-4-(3-(1-piperidinyl)propoxy)-, dihydrochloride, hydrate (1:2:1)

PubChem CID
3079545
Structure
Benzeneethanamine, alpha-methyl-4-(3-(1-piperidinyl)propoxy)-, dihydrochloride, hydrate (1:2:1)_small.png
Benzeneethanamine, alpha-methyl-4-(3-(1-piperidinyl)propoxy)-, dihydrochloride, hydrate (1:2:1)_3D_Structure.png
Molecular Formula
Synonyms
  • alpha-Methyl-4-(3-(1-piperidinyl)propoxy)benzeneethanamine dihydrochloride hydrate
  • 126002-33-3
  • Benzeneethanamine, alpha-methyl-4-(3-(1-piperidinyl)propoxy)-, dihydrochloride, hydrate (1:2:1)
  • DTXSID00925365
  • 1-{4-[3-(Piperidin-1-yl)propoxy]phenyl}propan-2-amine--hydrogen chloride (1/2)
Molecular Weight
349.3 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzeneethanamine, alpha-methyl-4-(3-(1-piperidinyl)propoxy)-, dihydrochloride, hydrate (1:2:1).png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-2-amine;dihydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C17H28N2O.2ClH/c1-15(18)14-16-6-8-17(9-7-16)20-13-5-12-19-10-3-2-4-11-19;;/h6-9,15H,2-5,10-14,18H2,1H3;2*1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

CC(CC1=CC=C(C=C1)OCCCN2CCCCC2)N.Cl.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H30Cl2N2O
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

126002-33-3

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
349.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
348.1735190 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
348.1735190 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
38.5Ų
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
245
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
3
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 Classification

7.1 ChemIDplus

8 Information Sources

  1. ChemIDplus
    Benzeneethanamine, alpha-methyl-4-(3-(1-piperidinyl)propoxy)-, dihydrochloride, hydrate (1:2:1)
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0126002333
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    1-{4-[3-(Piperidin-1-yl)propoxy]phenyl}propan-2-amine--hydrogen chloride (1/2)
    https://comptox.epa.gov/dashboard/DTXSID00925365
  3. Wikidata
    1-{4-[3-(Piperidin-1-yl)propoxy]phenyl}propan-2-amine--hydrogen chloride (1/2)
    https://www.wikidata.org/wiki/Q82899676
  4. PubChem
CONTENTS