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CAS 175591-22-7 (betaR,gammaR)-gamma-Ethyl-3-methoxy-N,N,beta-trimethylbenzenepropanamine molecular structure lightbox
CAS RN: 175591-22-7

(betaR,gammaR)-gamma-Ethyl-3-methoxy-N,N,beta-trimethylbenzenepropanamine

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  • Product code: starshine_CAS175591-22-7
  • Purity/Analytical Methods: >99.0%
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175591-22-7 / (2R,3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine

Standard CAS: 175591-22-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
175591-22-7
Multi CAS
No
Molecular Formula
C15H25NO
Molecular Weight
235.360000
Exact Mass
235.193614
SMILES
CC[C@@H](C1=CC(=CC=C1)OC)[C@@H](C)CN(C)C
InChI
InChI=1S/C15H25NO/c1-6-15(12(2)11-16(3)4)13-8-7-9-14(10-13)17-5/h7-10,12,15H,6,11H2,1-5H3/t12-,15+/m0/s1
InChIKey
JKVBTSJLQLSTHJ-SWLSCSKDSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
73.74
TPSA
12.47

LogP / Solubility

WLOGP
3.39
MLOGP
2.98
XLogP3
3.9
Consensus LogP
3.42
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly 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)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P318, P330, P391, P405, and P501

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