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CAS 1314667-39-4 2-(2-aminophenyl)-2-methylpropanenitrile molecular structure lightbox
CAS RN: 1314667-39-4

2-(2-aminophenyl)-2-methylpropanenitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260529 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1314667-39-4
  • Purity/Analytical Methods: >99.0%
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1314667-39-4 / 2-(2-aminophenyl)-2-methylpropanenitrile

Standard CAS: 1314667-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314667-39-4
Multi CAS
No
Molecular Formula
C10H12N2
Molecular Weight
160.220000
Exact Mass
160.100048
SMILES
CC(C)(C#N)C1=CC=CC=C1N
InChI
InChI=1S/C10H12N2/c1-10(2,7-11)8-5-3-4-6-9(8)12/h3-6H,12H2,1-2H3
InChIKey
UGRUQWUBYMBZKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.49
TPSA
49.81

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
2.1
Consensus LogP
2
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-2.23

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

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