![CAS 5285-60-9 4,4′-methylenebis[N-sec-butylaniline] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5285-60-9.gif)
CAS RN: 5285-60-9
4,4′-methylenebis[N-sec-butylaniline]
Product Availability
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5 package records3 with current stock3 grade groups
- Product code: starshine_CAS5285-60-9
- Purity/Analytical Methods: >99.0%
5285-60-9 / N-butan-2-yl-4-[[4-(butan-2-ylamino)phenyl]methyl]aniline
Basic Information
CAS
5285-60-9
Multi CAS
Yes
Molecular Formula
C21H30N2
Molecular Weight
310.500000
Exact Mass
310.240899
InChI
InChI=1S/C21H30N2/c1-5-16(3)22-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)23-17(4)6-2/h7-14,16-17,22-23H,5-6,15H2,1-4H3
InChIKey
YZZTZUHVGICSCS-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
2
Molar refractivity
102.44
TPSA
24.06
LogP / Solubility
WLOGP
5.7
MLOGP
5.03
XLogP3
6.5
Consensus LogP
5.74
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
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
No
Log Kp (skin permeation)
-0.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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