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CAS 10282-32-3 4-(benzylamino)benzonitrile molecular structure lightbox
CAS RN: 10282-32-3

4-(benzylamino)benzonitrile

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Batchno.20251006 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS10282-32-3
  • Purity/Analytical Methods: >99.0%
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10282-32-3 / 4-(benzylamino)benzonitrile

4-(benzylamino)benzonitrile | MFCD00870625 | 4-Benzylaminobenzonitrile

Standard CAS: 10282-32-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10282-32-3
Multi CAS
No
Molecular Formula
C14H12N2
Molecular Weight
208.260000
Exact Mass
208.100048
SMILES
C1=CC=C(C=C1)CNC2=CC=C(C=C2)C#N
InChI
InChI=1S/C14H12N2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,16H,11H2
InChIKey
QIGBIJOPTRWSPF-UHFFFAOYSA-N
Synonyms
4-(benzylamino)benzonitrile MFCD00870625 4-Benzylaminobenzonitrile 4-Benzylamino-benzonitrile N-(4-cyanophenyl)benzylamine

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.93
TPSA
35.82

LogP / Solubility

WLOGP
3.17
MLOGP
2.79
XLogP3
2.8
Consensus LogP
2.92
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
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)
-1.74

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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