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Agomelatine Intermediate

CAT: 1299-RM-A150951-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A150951-03Size:50 mg
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CAS Number
138113-09-4
Synonyms
2- (7-methoxynaphthalen-1-yl) ethanamine
Molecular Formula
C13H15NO
Molecular Weight
201.26
Target Alternative Name
Agomelatine
Product Name Synonym
2- (7-methoxynaphthalen-1-yl) ethanamine

Chemical Information

7-Methoxy-1-naphthaleneethanamine
CAS Number138113-09-4
PubChem CID11052667
IUPAC Name2-(7-methoxynaphthalen-1-yl)ethanamine
Molecular FormulaC13H15NO
Molecular Weight201.26
XLogP2.5
Topological Polar Surface Area35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity195
SMILES
COC1=CC2=C(C=CC=C2CCN)C=C1
InChI
InChI=1S/C13H15NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7-8,14H2,1H3
InChIKey
YXDUMIVUPSVYLB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Methoxy-1-naphthaleneethanamine
CAS: 138113-09-4
CID: 11052667
Formula: C13H15NO
MW: 201.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight201.26
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass201.115364102
Monoisotopic Mass201.115364102
Topological Polar Surface Area35.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity195
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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