CAS RN: 227000-59-1
N-tert-Butyl-N-(2-Methyl-1-phenylpropyl)-O-(1-phenylethyl)hydroxylaMine
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251127 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS227000-59-1
- Purity/Analytical Methods: >99.0%
227000-59-1 / N-tert-butyl-2-methyl-1-phenyl-N-(1-phenylethoxy)propan-1-amine
Basic Information
CAS
227000-59-1
Multi CAS
No
Molecular Formula
C22H31NO
Molecular Weight
325.500000
Exact Mass
325.240565
SMILES
CC(C)C(C1=CC=CC=C1)N(C(C)(C)C)OC(C)C2=CC=CC=C2
InChI
InChI=1S/C22H31NO/c1-17(2)21(20-15-11-8-12-16-20)23(22(4,5)6)24-18(3)19-13-9-7-10-14-19/h7-18,21H,1-6H3
InChIKey
FPFRTDOMIFBPBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
101.56
TPSA
12.47
LogP / Solubility
WLOGP
6.18
MLOGP
5.45
XLogP3
6
Consensus LogP
5.88
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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