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Compound Fr13029

CAT: 0931-Fr13029-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13029-03Size:25 mg
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CAS Number
910037-05-7
Bioactivity
Compound Fr13029, with CAS No. 910037-05-7, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13029 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.
Smiles
CN(C)CCCOc1ccccc1C#N
Molecular Formula
C12H16N2O
Molecular Weight
204.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[3-(Dimethylamino)propoxy]benzonitrile
CAS Number910037-05-7
PubChem CID2993332
IUPAC Name2-[3-(dimethylamino)propoxy]benzonitrile
Molecular FormulaC12H16N2O
Molecular Weight204.27
XLogP2.4
Topological Polar Surface Area36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity219
SMILES
CN(C)CCCOC1=CC=CC=C1C#N
InChI
InChI=1S/C12H16N2O/c1-14(2)8-5-9-15-12-7-4-3-6-11(12)10-13/h3-4,6-7H,5,8-9H2,1-2H3
InChIKey
IRLARMCZZWFRCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[3-(Dimethylamino)propoxy]benzonitrile
CAS: 910037-05-7
CID: 2993332
Formula: C12H16N2O
MW: 204.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.27
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass204.126263138
Monoisotopic Mass204.126263138
Topological Polar Surface Area36.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity219
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

Related Products

CatalogName
Fr13026-01Compound Fr13026
Fr13529-01Compound Fr13529
Fr13099-01Compound Fr13099
Fr13039-01Compound Fr13039
Fr13025-01Compound Fr13025
Fr13023-01Compound Fr13023
Fr13009-01Compound Fr13009
Fr13022-01Compound Fr13022
Fr13020-01Compound Fr13020
Fr13069-01Compound Fr13069

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C5824-10GPR120 Compound A
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HY-14176-01Compound E
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