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CAS 27159-30-4 2-(benzylamino)-1-phenyl-ethanol molecular structure lightbox
CAS RN: 27159-30-4

2-(benzylamino)-1-phenyl-ethanol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250116 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS27159-30-4
  • Purity/Analytical Methods: >99.0%
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27159-30-4 / 2-(benzylamino)-1-phenylethanol

Standard CAS: 27159-30-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27159-30-4
Multi CAS
No
Molecular Formula
C15H17NO
Molecular Weight
227.300000
Exact Mass
227.131014
SMILES
C1=CC=C(C=C1)CNCC(C2=CC=CC=C2)O
InChI
InChI=1S/C15H17NO/c17-15(14-9-5-2-6-10-14)12-16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2
InChIKey
XAOCLQUZOIZSHV-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
2
Molar refractivity
69.55
TPSA
32.26

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
2.1
Consensus LogP
2.27
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.32

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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