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CAS 1615225-20-1 Benzenamine, N,N-bis(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- molecular structure lightbox
CAS RN: 1615225-20-1

Benzenamine, N,N-bis(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250317 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1615225-20-1
  • Purity/Analytical Methods: >99.0%
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1615225-20-1 / N,N-bis(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Standard CAS: 1615225-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1615225-20-1
Multi CAS
No
Molecular Formula
C32H42BNO2
Molecular Weight
483.500000
Exact Mass
483.330860
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N(C3=CC=C(C=C3)CCCC)C4=CC=C(C=C4)CCCC
InChI
InChI=1S/C32H42BNO2/c1-7-9-11-25-13-19-28(20-14-25)34(29-21-15-26(16-22-29)12-10-8-2)30-23-17-27(18-24-30)33-35-31(3,4)32(5,6)36-33/h13-24H,7-12H2,1-6H3
InChIKey
UFHCCUPNYQKILB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
3
Molar refractivity
154.06
TPSA
21.7

LogP / Solubility

WLOGP
8.14
MLOGP
7.2
XLogP3
8.14
Consensus LogP
7.83
Log S (ESOL)
-7.68
Class (ESOL)
Insoluble
Log S (Ali)
-9.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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