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CAS 1070910-91-6 Benzenamine, N-(4-bromophenyl)-4-(octyloxy)-N-[4-(octyloxy)phenyl]- molecular structure lightbox
CAS RN: 1070910-91-6

Benzenamine, N-(4-bromophenyl)-4-(octyloxy)-N-[4-(octyloxy)phenyl]-

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  • Product code: starshine_CAS1070910-91-6
  • Purity/Analytical Methods: >99.0%
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1070910-91-6 / N-(4-bromophenyl)-4-octoxy-N-(4-octoxyphenyl)aniline

4-Bromo-N,N-bis(4-(octyloxy)phenyl)aniline | starbld0009156 | SCHEMBL14646283

Standard CAS: 1070910-91-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1070910-91-6
Multi CAS
No
Molecular Formula
C34H46BrNO2
Molecular Weight
580.600000
Exact Mass
579.271190
SMILES
CCCCCCCCOC1=CC=C(C=C1)N(C2=CC=C(C=C2)OCCCCCCCC)C3=CC=C(C=C3)Br
InChI
InChI=1S/C34H46BrNO2/c1-3-5-7-9-11-13-27-37-33-23-19-31(20-24-33)36(30-17-15-29(35)16-18-30)32-21-25-34(26-22-32)38-28-14-12-10-8-6-4-2/h15-26H,3-14,27-28H2,1-2H3
InChIKey
QBNHEFCSCOQPRP-UHFFFAOYSA-N
Synonyms
4-Bromo-N,N-bis(4-(octyloxy)phenyl)aniline starbld0009156 SCHEMBL14646283

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.47
Rotatable bonds
19
H-bond acceptors
3
Molar refractivity
166.57
TPSA
21.7

LogP / Solubility

WLOGP
11.4
MLOGP
10.08
XLogP3
12.6
Consensus LogP
11.36
Log S (ESOL)
-9.72
Class (ESOL)
Insoluble
Log S (Ali)
-12.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.83

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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