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CAS 22564-43-8 N-Ethyl-N-chloroethyl-3-toluidine molecular structure lightbox
CAS RN: 22564-43-8

N-Ethyl-N-chloroethyl-3-toluidine

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251127 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251005 100g In stock Shanghai, Shandong Inquiry
Batchno.20251116 25g In stock Shanghai, Guangdong Inquiry
Batchno.20250104 500g In stock Shanghai Inquiry
  • Product code: starshine_CAS22564-43-8
  • Purity/Analytical Methods: >99.0%
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22564-43-8 / N-(2-chloroethyl)-N-ethyl-3-methylaniline

Standard CAS: 22564-43-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22564-43-8
Multi CAS
No
Molecular Formula
C11H16ClN
Molecular Weight
197.700000
Exact Mass
197.097127
SMILES
CCN(CCCl)C1=CC=CC(=C1)C
InChI
InChI=1S/C11H16ClN/c1-3-13(8-7-12)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3
InChIKey
DLRPOOIAFCOLII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
59.79
TPSA
3.24

LogP / Solubility

WLOGP
3.06
MLOGP
2.69
XLogP3
3.8
Consensus LogP
3.18
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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