CAS RN: 3647-71-0
N-BENZYL-2-PHENYLETHYLAMINE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS3647-71-0
- Purity/Analytical Methods: >99.0%
3647-71-0 / N-benzyl-2-phenylethanamine
Basic Information
CAS
3647-71-0
Multi CAS
No
Molecular Formula
C15H17N
Molecular Weight
211.300000
Exact Mass
211.136100
InChI
InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKey
UPABQMWFWCMOFV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.29
TPSA
12.03
LogP / Solubility
WLOGP
3.02
MLOGP
2.66
XLogP3
3.2
Consensus LogP
2.96
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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)
-1.87
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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