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CAS 101-67-7 Dioctyldiphenylamine molecular structure lightbox
CAS RN: 101-67-7

Dioctyldiphenylamine

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  • Product code: starshine_CAS101-67-7
  • Purity/Analytical Methods: >99.0%
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101-67-7 / 4-octyl-N-(4-octylphenyl)aniline

Bis(4-octylphenyl)amine | 4,4'-DIOCTYLDIPHENYLAMINE | Benzenamine, 4-octyl-N-(4-octylphenyl)-

Standard CAS: 101-67-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
101-67-7
Multi CAS
Yes
Molecular Formula
C28H43N
Molecular Weight
393.600000
Exact Mass
393.339550
SMILES
CCCCCCCCC1=CC=C(C=C1)NC2=CC=C(C=C2)CCCCCCCC
InChI
InChI=1S/C28H43N/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24,29H,3-16H2,1-2H3
InChIKey
QAPVYZRWKDXNDK-UHFFFAOYSA-N
Synonyms
Bis(4-octylphenyl)amine 4,4'-DIOCTYLDIPHENYLAMINE Benzenamine, 4-octyl-N-(4-octylphenyl)- p,p-Dioctyldiphenylamine Bis(p-octylphenyl)amine

Physical Properties

Melting Point
205 to 207 °F (NTP, 1992) 80-90 °C
Density
0.99
Physical Description
4,4'-dioctyldiphenylamine appears as white powder or beige solid. Slight amine odor. (NTP, 1992) Dry Powder Light tan solid; [HSDB] White or beige solid with mild amine odor; [CAMEO] Brown solid
Appearance
LIGHT TAN POWDER
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
16
H-bond acceptors
1
H-bond donors
1
Molar refractivity
130.33
TPSA
12.03

LogP / Solubility

WLOGP
9.24
MLOGP
8.15
XLogP3
11.6
Consensus LogP
9.66
Log S (ESOL)
-7.35
Class (ESOL)
Insoluble
Log S (Ali)
-9.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.8
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)
1.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (75.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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