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CAS 39895-55-1 4-tert-Butylbenzylamine molecular structure lightbox
CAS RN: 39895-55-1

4-tert-Butylbenzylamine

Product Availability

Choose a grade to view its available package options.

4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250516 100g In stock Shanghai Inquiry
Batchno.20250923 25g In stock Hebei Inquiry
Batchno.20260417 500g Out of stock 8-10 business days Inquiry
Batchno.20260414 5g In stock Shanghai, Guangdong Inquiry
  • Product code: ICTB1587
  • Purity/Analytical Methods: >98.0%(GC)(T)
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39895-55-1 / (4-tert-butylphenyl)methanamine

Standard CAS: 39895-55-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39895-55-1
Multi CAS
Yes
Molecular Formula
C11H17N
Molecular Weight
163.260000
Exact Mass
163.136100
InChI
InChI=1S/C11H17N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8,12H2,1-3H3
InChIKey
MPWSRGAWRAYBJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.03
TPSA
26.02

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.5
Consensus LogP
2.36
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-1.98

Drug-likeness / Medicinal Chemistry

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

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