[email protected]
CAS 2387444-33-7 Benzonitrile, 4-amino-3-methyl-5-(1-methylethyl)- molecular structure lightbox
CAS RN: 2387444-33-7

Benzonitrile, 4-amino-3-methyl-5-(1-methylethyl)-

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250122 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2387444-33-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2387444-33-7 / 4-amino-3-methyl-5-propan-2-ylbenzonitrile

Standard CAS: 2387444-33-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2387444-33-7
Multi CAS
No
Molecular Formula
C11H14N2
Molecular Weight
174.240000
Exact Mass
174.115698
SMILES
CC1=CC(=CC(=C1N)C(C)C)C#N
InChI
InChI=1S/C11H14N2/c1-7(2)10-5-9(6-12)4-8(3)11(10)13/h4-5,7H,13H2,1-3H3
InChIKey
MBIASLYEZUHZSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.4
TPSA
49.81

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.5
Consensus LogP
2.44
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us