CAS RN: 2538-34-3
C-(4-METHOXY-PHENYL)-C-PHENYL-METHYLAMINE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS2538-34-3
- Purity/Analytical Methods: >99.0%
2538-34-3 / (4-methoxyphenyl)-phenylmethanamine
Basic Information
CAS
2538-34-3
Multi CAS
No
Molecular Formula
C14H15NO
Molecular Weight
213.270000
Exact Mass
213.115364
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)N
InChI
InChI=1S/C14H15NO/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10,14H,15H2,1H3
InChIKey
MXDBCXKVTJDKNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.47
TPSA
35.25
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2.4
Consensus LogP
2.52
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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