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CAS 105321-42-4 1-(3-CHLORO-4-METHYL-PHENYL)-ETHYLAMINE molecular structure lightbox
CAS RN: 105321-42-4

1-(3-CHLORO-4-METHYL-PHENYL)-ETHYLAMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260617 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS105321-42-4
  • Purity/Analytical Methods: >99.0%
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105321-42-4 / 1-(3-chloro-4-methylphenyl)ethanamine

1-(3-chloro-4-methylphenyl)ethan-1-amine | MFCD18702551 | 1-(3-chloro-4-methylphenyl)ethanamine

Standard CAS: 105321-42-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105321-42-4
Multi CAS
Yes
Molecular Formula
C9H12ClN
Molecular Weight
169.650000
Exact Mass
169.065827
SMILES
CC1=C(C=C(C=C1)C(C)N)Cl
InChI
InChI=1S/C9H12ClN/c1-6-3-4-8(7(2)11)5-9(6)10/h3-5,7H,11H2,1-2H3
InChIKey
ROIRSRKHNYYKOM-UHFFFAOYSA-N
Synonyms
1-(3-chloro-4-methylphenyl)ethan-1-amine MFCD18702551 1-(3-chloro-4-methylphenyl)ethanamine 3-Chloro-alpha,4-dimethylbenzenemethanamine Benzenemethanamine, 3-chloro-alpha,4-dimethyl-, (alphaR)-

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.79
TPSA
26.02

LogP / Solubility

WLOGP
2.67
MLOGP
2.34
XLogP3
2.2
Consensus LogP
2.4
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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