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1-Pyrenebutylamine

CAT: 0572-TRC-P850000-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P850000-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
205488-15-9
Synonyms
1-Pyrenebutanamine; 1-(4-Aminobutyl)pyrene; 4-(1-Pyrenyl)butylamine; 1-Pyrenebutylamine
Hazard Statement
Causes skin irritation
Smiles
NCCCCc1ccc2ccc3cccc4ccc1c2c34
Molecular Formula
C20 H19 N
Molecular Weight
273.37
InChI
InChI=1S/C20H19N/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12H,1-2,4,13,21H2
Additionnal Information
IUPAC name: 4-pyren-1-ylbutan-1-amine
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

1-Pyrenebutylamine

structure in first source

CAS Number205488-15-9
PubChem CID3311060
IUPAC Name4-pyren-1-ylbutan-1-amine
Molecular FormulaC20H19N
Molecular Weight273.4
XLogP5.1
Topological Polar Surface Area26
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity352
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCN
InChI
InChI=1S/C20H19N/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12H,1-2,4,13,21H2
InChIKey
BKRIEFUMDWSFKX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Pyrenebutylamine
CAS: 205488-15-9
CID: 3311060
Formula: C20H19N
MW: 273.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight273.4
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass273.151749610
Monoisotopic Mass273.151749610
Topological Polar Surface Area26 Ų
Heavy Atom Count21
Formal Charge0
Complexity352
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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