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3,4-Dihydroagomelatine

CAT: 1596-AR-A01529-01Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A01529-01Size:25 Units
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CAS Number
1352139-51-5
Synonyms
N- (2- (7-methoxy-3,4-dihydronaphthalen-1-yl) ethyl) acetamide
Molecular Formula
C15H19NO2
Molecular Weight
245.32
API Name
Agomelatine

Chemical Information

N-(2-(7-methoxy-3,4-dihydronaphthalen-1-yl)ethyl)acetamide
CAS Number1352139-51-5
PubChem CID54417794
IUPAC NameN-[2-(7-methoxy-3,4-dihydronaphthalen-1-yl)ethyl]acetamide
Molecular FormulaC15H19NO2
Molecular Weight245.32
XLogP2.1
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count18
Formal Charge0
Complexity324
SMILES
CC(=O)NCCC1=CCCC2=C1C=C(C=C2)OC
InChI
InChI=1S/C15H19NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h5-7,10H,3-4,8-9H2,1-2H3,(H,16,17)
InChIKey
VYQNQWIPOKLVHL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-(7-methoxy-3,4-dihydronaphthalen-1-yl)ethyl)acetamide
CAS: 1352139-51-5
CID: 54417794
Formula: C15H19NO2
MW: 245.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight245.32
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass245.141578849
Monoisotopic Mass245.141578849
Topological Polar Surface Area38.3 Ų
Heavy Atom Count18
Formal Charge0
Complexity324
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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