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CAS 17945-54-9 Ethyl 3-(benzylamino)-3-methylbutanoate molecular structure lightbox
CAS RN: 17945-54-9

Ethyl 3-(benzylamino)-3-methylbutanoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250816 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINE893450
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17945-54-9 / ethyl 3-(benzylamino)-3-methylbutanoate

Standard CAS: 17945-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17945-54-9
Multi CAS
No
Molecular Formula
C14H21NO2
Molecular Weight
235.320000
Exact Mass
235.157229
SMILES
CCOC(=O)CC(C)(C)NCC1=CC=CC=C1
InChI
InChI=1S/C14H21NO2/c1-4-17-13(16)10-14(2,3)15-11-12-8-6-5-7-9-12/h5-9,15H,4,10-11H2,1-3H3
InChIKey
AYVCXYHRYDQWIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.61
TPSA
38.33

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
2.1
Consensus LogP
2.27
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.37

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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