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CAS 698378-41-5 (1R)-1-(2-METHYLPHENYL)BUTYLAMINE HCl molecular structure lightbox
CAS RN: 698378-41-5

(1R)-1-(2-METHYLPHENYL)BUTYLAMINE HCl

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250810 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS698378-41-5
  • Purity/Analytical Methods: >99.0%
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698378-41-5 / 1-(2-methylphenyl)butan-1-amine

Standard CAS: 698378-41-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
698378-41-5
Multi CAS
Yes
Molecular Formula
C11H17N
Molecular Weight
163.260000
Exact Mass
163.136100
InChI
InChI=1S/C11H17N/c1-3-6-11(12)10-8-5-4-7-9(10)2/h4-5,7-8,11H,3,6,12H2,1-2H3
InChIKey
CXIYSBUAZIOUNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.02
TPSA
26.02

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
2.4
Consensus LogP
2.55
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.4
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)
-1.73

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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