General Information of the Compound
Compound ID
CP0066123
Compound Name
6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethyl-phenol;hydrochloride
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Synonyms
2-(4-tert-Butyl-2,6-dimethyl-3-hydroxybenzyl)-2-imidazoline
3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethyl-6-tert-butyl-phenol
3-[(4,5-Dihydro-1H-imidazol-2-yl)methyl]-6-(1,1-dimethylethyl)-2,4-dimethylphenol
6-t-Butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethylphenol
6-tert-Butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethylphenol
6-tert-Butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol
Afrin Cherry 12 Hour Nasal Spray
Afrin Extra Moisturizing 12 Hour Nasal Spray
Afrin Original 12 Hour Nasal Spray
Afrin Original 12 Hour Nose Drops
Afrin Original 12 Hour Pump Mist
Afrin Sinus 12 Hour Nasal Spray
Decongestant (TN)
Dristan Long Lasting Mentholated Nasal Spray
Dristan Long Lasting Nasal Mist
Drixoral Nasal Solution
Duramist Plus Up To 12 Hour Nasal Decongestant Spray
Genasal Nasal Spray Up to 12 Hour Relief
H 990
Hazol
Iliadin
Nafrine
Nasal Relief 12 Hour Nasal Spray
Navasin
Navisin
Neo-Synephrine 12 Hour Spray
Nezeril
Nostrilla 12 Hour Nasal Decongestant
Operil (TN)
Oximetazolina
Oximetazolina [INN-Spanish]
Oximetazolinum
Oxylazine
Oxymeta zoline
Oxymetazoline
Oxymetazoline (INN)
Oxymetazoline [INN:BAN]
Oxymetazoline hydrochloride crystalline
Oxymetazolinum
Oxymetazolinum [INN-Latin]
Oxymethazoline
Oxymetozoline
Phenol, 3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-6-(1,1-dimethylethyl)-2,4-dimethyl-(9CI)
Phenol, 6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethyl-(7CI,8CI)
Rhinofrenol
Rhinolitan
Sinerol
Vicks Sinex 12 Hour Nasal Spray
Vicks Sinex 12 Hour Ultra Fine Mist for Sinus Relief
Visine L.R
Visine L.R.
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Structure
Formula
C16H24N2O
Molecular Weight
260.381
Canonical SMILES
Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
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InChI
InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
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InChIKey
WYWIFABBXFUGLM-UHFFFAOYSA-N
CAS
1491-59-4
Physicochemical Property
logP
2.85074
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
44.62
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
19

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 4636
SID: 15221519
ChEMBL ID
CHEMBL762
DrugBank ID
DB00935
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01650, Alpha-2A adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 3.311 nM
   TI
   LI
   LO
   TS
2
Ki = 16.22 nM
   TI
   LI
   LO
   TS
Protein ID: PT02026, Alpha-2B adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 5370.32 nM
   TI
   LI
   LO
   TS
Protein ID: PT01598, Alpha-2C adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 58.88 nM
   TI
   LI
   LO
   TS
Protein ID: PT00817, Cytochrome P450 2D6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 200 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Oxymetazoline )
Drug Name Oxymetazoline
Company Schein Pharmaceutical
Indication
Eye inflammation
Approved
Nasal congestion
Approved