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CAS 46190-62-9 2,4-dichloro-N-isopropylbenzylamine molecular structure lightbox
CAS RN: 46190-62-9

2,4-dichloro-N-isopropylbenzylamine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250919 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS46190-62-9
  • Purity/Analytical Methods: >99.0%
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46190-62-9 / N-[(2,4-dichlorophenyl)methyl]propan-2-amine

Standard CAS: 46190-62-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
46190-62-9
Multi CAS
No
Molecular Formula
C10H13Cl2N
Molecular Weight
218.120000
Exact Mass
217.042505
SMILES
CC(C)NCC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C10H13Cl2N/c1-7(2)13-6-8-3-4-9(11)5-10(8)12/h3-5,7,13H,6H2,1-2H3
InChIKey
ZRTOSIHDTPDTMZ-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
1
H-bond donors
1
Molar refractivity
58.44
TPSA
12.03

LogP / Solubility

WLOGP
3.49
MLOGP
3.07
XLogP3
3.6
Consensus LogP
3.39
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly 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)
-1.57

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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