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N-Desmethyl cis-Terbinafine

CAT: 0572-TRC-D294310-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D294310-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
114311-72-7
Hazard Statement
No Data Available
Smiles
CC(C)(C)C#C\C=C/CNCc1cccc2ccccc12
Molecular Formula
C20 H23 N
Molecular Weight
277.403
InChI
InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4-
Additionnal Information
IUPAC name: (Z)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
Shipping Conditions
Room Temperature

Chemical Information

N-Desmethyl cis-Terbinafine
CAS Number114311-72-7
PubChem CID124515048
IUPAC Name(Z)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
Molecular FormulaC20H23N
Molecular Weight277.4
XLogP5.2
Topological Polar Surface Area12
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity401
SMILES
CC(C)(C)C#C/C=C\CNCC1=CC=CC2=CC=CC=C21
InChI
InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4-
InChIKey
IZJZLXQHMWUCIC-YWEYNIOJSA-N
Chemical Structure
2D Structure
2D structure of N-Desmethyl cis-Terbinafine
CAS: 114311-72-7
CID: 124515048
Formula: C20H23N
MW: 277.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight277.4
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass277.183049738
Monoisotopic Mass277.183049738
Topological Polar Surface Area12 Ų
Heavy Atom Count21
Formal Charge0
Complexity401
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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