CAS RN: 2198-58-5
4-Amino-N,N-diethylaniline monohydrochloride
Product Availability
Choose a grade to view its available package options.
9 package records9 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250713 | 100g | In stock | Shanghai, Shandong, Chongqing | Inquiry |
| Batchno.20251212 | 25g | In stock | Shanghai, Shandong, Guangdong, Hebei | Inquiry |
| Batchno.20250529 | 500g | In stock | Shandong | Inquiry |
| Batchno.20260402 | 5g | In stock | Shanghai, Shandong, Guangdong, Chongqing, Hebei | Inquiry |
- Product code: LINA850026
2198-58-5 / 4-N,4-N-diethylbenzene-1,4-diamine;hydrochloride
Basic Information
CAS
2198-58-5
Multi CAS
No
Molecular Formula
C10H17ClN2
Molecular Weight
200.710000
Exact Mass
200.108026
SMILES
CCN(CC)C1=CC=C(C=C1)N.Cl
InChI
InChI=1S/C10H16N2.ClH/c1-3-12(4-2)10-7-5-9(11)6-8-10;/h5-8H,3-4,11H2,1-2H3;1H
InChIKey
XTBFKMDOQMQYPP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.66
TPSA
29.26
LogP / Solubility
WLOGP
2.54
MLOGP
2.23
XLogP3
2.54
Consensus LogP
2.44
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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