CAS RN: 116447-22-4
2-(p-tolyloxy)-N,N-dimethylethanamine hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260621 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS116447-22-4
- Purity/Analytical Methods: >99.0%
116447-22-4 / N,N-dimethyl-2-(4-methylphenoxy)ethanamine;hydrochloride
2-(p-tolyloxy)-N,N-dimethylethanamine hydrochloride | N,N-Dimethyl-2-(p-tolyloxy)ethanamine hydrochloride | N,N-dimethyl-2-(4-methylphenoxy)ethanamine;hydrochloride
Basic Information
CAS
116447-22-4
Multi CAS
No
Molecular Formula
C11H18ClNO
Molecular Weight
215.720000
Exact Mass
215.107692
SMILES
CC1=CC=C(C=C1)OCCN(C)C.Cl
InChI
InChI=1S/C11H17NO.ClH/c1-10-4-6-11(7-5-10)13-9-8-12(2)3;/h4-7H,8-9H2,1-3H3;1H
InChIKey
JWXLOCMZNABUHE-UHFFFAOYSA-N
Synonyms
2-(p-tolyloxy)-N,N-dimethylethanamine hydrochloride
N,N-Dimethyl-2-(p-tolyloxy)ethanamine hydrochloride
N,N-dimethyl-2-(4-methylphenoxy)ethanamine;hydrochloride
Ethanamine, N,N-dimethyl-2-(4-methylphenoxy)-, hydrochloride (1:1)
N,N-dimethyl-2-(p-tolyloxy)ethan-1-amine hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.48
TPSA
12.47
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
2.36
Consensus LogP
2.27
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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