Benzeneethanamine, alpha-methyl-4-(3-(1-piperidinyl)propoxy)-, dihydrochloride, hydrate (1:2:1)
PubChem CID
3079545
Structure
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)
Component Compounds
Dates
- Create:2005-08-09
- Modify:2025-01-04
Chemical Structure Depiction
3D Conformer of Parent
1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-2-amine;dihydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
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)
LARSEIVLHWQENP-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC(CC1=CC=C(C=C1)OCCCN2CCCCC2)N.Cl.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H30Cl2N2O
Computed by PubChem 2.2 (PubChem release 2024.11.20)
126002-33-3
Property Name
Property Value
Reference
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)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusBenzeneethanamine, alpha-methyl-4-(3-(1-piperidinyl)propoxy)-, dihydrochloride, hydrate (1:2:1)https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0126002333ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox1-{4-[3-(Piperidin-1-yl)propoxy]phenyl}propan-2-amine--hydrogen chloride (1/2)https://comptox.epa.gov/dashboard/DTXSID00925365
- Wikidata1-{4-[3-(Piperidin-1-yl)propoxy]phenyl}propan-2-amine--hydrogen chloride (1/2)https://www.wikidata.org/wiki/Q82899676
- PubChem
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