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Compound Fr13326

CAT: 0013-GTR19269911-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269911-02Size:10 mg
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Description
Compound Fr13326, with CAS No. 4553-21-3, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13326 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
4553-21-3
Smiles
NCCN1CCN (CC2=CC=CC=C2) CC1
Molecular Formula
C13H21N3
Molecular Weight
219.3259
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-(4-Benzylpiperazin-1-yl)ethan-1-amine
CAS Number4553-21-3
PubChem CID2735331
IUPAC Name2-(4-benzylpiperazin-1-yl)ethanamine
Molecular FormulaC13H21N3
Molecular Weight219.33
XLogP0.6
Topological Polar Surface Area32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity182
SMILES
C1CN(CCN1CCN)CC2=CC=CC=C2
InChI
InChI=1S/C13H21N3/c14-6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13/h1-5H,6-12,14H2
InChIKey
CXEJMFLWEVKOGS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-Benzylpiperazin-1-yl)ethan-1-amine
CAS: 4553-21-3
CID: 2735331
Formula: C13H21N3
MW: 219.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight219.33
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass219.173547683
Monoisotopic Mass219.173547683
Topological Polar Surface Area32.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity182
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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