![CAS 1249299-48-6 2-{[(2-AMino-ethyl)-Methyl-aMino]-Methyl}-benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB22579078.gif)
CAS RN: 1249299-48-6
2-{[(2-AMino-ethyl)-Methyl-aMino]-Methyl}-benzonitrile
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.20260328 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1249299-48-6
- Purity/Analytical Methods: >99.0%
1249299-48-6 / 2-[[2-aminoethyl(methyl)amino]methyl]benzonitrile
Basic Information
CAS
1249299-48-6
Multi CAS
No
Molecular Formula
C11H15N3
Molecular Weight
189.260000
Exact Mass
189.126597
SMILES
CN(CCN)CC1=CC=CC=C1C#N
InChI
InChI=1S/C11H15N3/c1-14(7-6-12)9-11-5-3-2-4-10(11)8-13/h2-5H,6-7,9,12H2,1H3
InChIKey
NUXYUVWEIRZSCL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.55
TPSA
53.05
LogP / Solubility
WLOGP
0.95
MLOGP
0.83
XLogP3
0.5
Consensus LogP
0.76
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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