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CAS 106476-75-9 N,N′-di-sec-butyl-N,N′-dinitroso-1,4-phenylenediamine molecular structure lightbox
CAS RN: 106476-75-9

N,N′-di-sec-butyl-N,N′-dinitroso-1,4-phenylenediamine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250814 5mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS106476-75-9
  • Purity/Analytical Methods: >99.0%
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106476-75-9 / N-butan-2-yl-N-[4-[butan-2-yl(nitroso)amino]phenyl]nitrous amide

BNN6 | N,N'-(1,4-PHENYLENE)BIS(N-(SEC-BUTYL)NITROUS AMIDE) | SCHEMBL4295727

Standard CAS: 106476-75-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106476-75-9
Multi CAS
No
Molecular Formula
C14H22N4O2
Molecular Weight
278.350000
Exact Mass
278.174276
SMILES
CCC(C)N(C1=CC=C(C=C1)N(C(C)CC)N=O)N=O
InChI
InChI=1S/C14H22N4O2/c1-5-11(3)17(15-19)13-7-9-14(10-8-13)18(16-20)12(4)6-2/h7-12H,5-6H2,1-4H3
InChIKey
YLTBEWSTQZLPJS-UHFFFAOYSA-N
Synonyms
BNN6 N,N'-(1,4-PHENYLENE)BIS(N-(SEC-BUTYL)NITROUS AMIDE) SCHEMBL4295727 N1,N4-Bis(1-methylpropyl)-N1,N4-dinitroso-1,4-benzenediamine HY-164117

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
82.5
TPSA
65.34

LogP / Solubility

WLOGP
4.26
MLOGP
3.76
XLogP3
4.2
Consensus LogP
4.07
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39

Drug-likeness / Medicinal Chemistry

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

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