N-Desmethyl cis-Terbinafine - CAS 114311-72-7
Catalog: |
BB068420 |
Product Name: |
N-Desmethyl cis-Terbinafine |
CAS: |
114311-72-7 |
Synonyms: |
(Z)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-1-naphthalenemethanamine |
IUPAC Name: | (Z)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine |
Description: | N-Desmethyl cis-Terbinafine is a metabolite of Terbinafine (T107500), an orally active, antimycotic allylamine related to naftifine. |
Molecular Weight: | 277.4 |
Molecular Formula: | C20H23N |
Canonical SMILES: | CC(C)(C)C#CC=CCNCC1=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- |
InChI Key: | IZJZLXQHMWUCIC-YWEYNIOJSA-N |
References: | Humbert, H., et al. Pharam. Drug Dispos., 19, 417 (1998); Vickers, A., et al. Drug Metab. Dispos., 27, 1029 (1999); Iverson, S., et al. Chem. Res. Toxicol., 14, 175 (2001). |
Complexity: | 401 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 277.183049738 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 277.183049738 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 12Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 5.2 |
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