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CAS 72753-31-2 BENZYL-(4-ETHOXY-PHENYL)-AMINE molecular structure lightbox
CAS RN: 72753-31-2

BENZYL-(4-ETHOXY-PHENYL)-AMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250929 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS72753-31-2
  • Purity/Analytical Methods: >99.0%
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72753-31-2 / N-benzyl-4-ethoxyaniline

Standard CAS: 72753-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72753-31-2
Multi CAS
No
Molecular Formula
C15H17NO
Molecular Weight
227.300000
Exact Mass
227.131014
InChI
InChI=1S/C15H17NO/c1-2-17-15-10-8-14(9-11-15)16-12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3
InChIKey
ZAUVBVZMMZMKSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.38
TPSA
21.26

LogP / Solubility

WLOGP
3.7
MLOGP
3.26
XLogP3
3.5
Consensus LogP
3.49
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
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)
-1.48

Drug-likeness / Medicinal Chemistry

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

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