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CAS 118578-71-5 N-(4-PHENYLBENZYLIDENE)BENZYLAMINE molecular structure lightbox
CAS RN: 118578-71-5

N-(4-PHENYLBENZYLIDENE)BENZYLAMINE

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Batchno.20250309 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS118578-71-5
  • Purity/Analytical Methods: >99.0%
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118578-71-5 / N-benzyl-1-(4-phenylphenyl)methanimine

N-(4-Phenylbenzylidene)benzylamine | DTXSID20399943 | RefChem:827887

Standard CAS: 118578-71-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118578-71-5
Multi CAS
No
Molecular Formula
C20H17N
Molecular Weight
271.400000
Exact Mass
271.136100
SMILES
C1=CC=C(C=C1)CN=CC2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C20H17N/c1-3-7-17(8-4-1)15-21-16-18-11-13-20(14-12-18)19-9-5-2-6-10-19/h1-14,16H,15H2
InChIKey
MBJGFVKTDXQEPJ-UHFFFAOYSA-N
Synonyms
N-(4-Phenylbenzylidene)benzylamine DTXSID20399943 RefChem:827887 DTXCID00350799 626-451-9

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
89.62
TPSA
12.36

LogP / Solubility

WLOGP
4.97
MLOGP
4.38
XLogP3
4.8
Consensus LogP
4.72
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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