![CAS 26322-20-3 3-[phenyl(phenylmethyl)amino]-Propanenitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/26322-20-3.gif)
CAS RN: 26322-20-3
3-[phenyl(phenylmethyl)amino]-Propanenitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260304 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS26322-20-3
- Purity/Analytical Methods: >99.0%
26322-20-3 / 3-(N-benzylanilino)propanenitrile
Basic Information
CAS
26322-20-3
Multi CAS
No
Molecular Formula
C16H16N2
Molecular Weight
236.310000
Exact Mass
236.131349
SMILES
C1=CC=C(C=C1)CN(CCC#N)C2=CC=CC=C2
InChI
InChI=1S/C16H16N2/c17-12-7-13-18(16-10-5-2-6-11-16)14-15-8-3-1-4-9-15/h1-6,8-11H,7,13-14H2
InChIKey
ZTTPWPKJVSSSMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
74.16
TPSA
27.03
LogP / Solubility
WLOGP
3.61
MLOGP
3.18
XLogP3
3.9
Consensus LogP
3.56
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 26335-61-5
- Product Code: starshine_CAS26335-61-5
- Purity/Analytical method: >99.0%
