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CAS 5554-64-3 3-dimethylamino-1-phenyl-propan-1-ol molecular structure lightbox
CAS RN: 5554-64-3

3-dimethylamino-1-phenyl-propan-1-ol

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  • Product code: starshine_CAS5554-64-3
  • Purity/Analytical Methods: >99.0%
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5554-64-3 / 3-(dimethylamino)-1-phenylpropan-1-ol

Standard CAS: 5554-64-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5554-64-3
Multi CAS
Yes
Molecular Formula
C11H17NO
Molecular Weight
179.260000
Exact Mass
179.131014
InChI
InChI=1S/C11H17NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3
InChIKey
VELGOYBSKBKQFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.57
TPSA
23.47

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.5
Consensus LogP
1.55
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately 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)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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