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CAS 1643684-05-2 (3R)-Nmethyl-3-(3-methylphenoxy)-3-phenylpropan-1-amine molecular structure lightbox
CAS RN: 1643684-05-2

(3R)-Nmethyl-3-(3-methylphenoxy)-3-phenylpropan-1-amine

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Batchno.20251105 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1643684-05-2
  • Purity/Analytical Methods: >99.0%
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1643684-05-2 / (3R)-N-methyl-3-(3-methylphenoxy)-3-phenylpropan-1-amine;hydrochloride

Standard CAS: 1643684-05-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1643684-05-2
Multi CAS
No
Molecular Formula
C17H22ClNO
Molecular Weight
291.800000
Exact Mass
291.138992
SMILES
CC1=CC(=CC=C1)O[C@H](CCNC)C2=CC=CC=C2.Cl
InChI
InChI=1S/C17H21NO.ClH/c1-14-7-6-10-16(13-14)19-17(11-12-18-2)15-8-4-3-5-9-15;/h3-10,13,17-18H,11-12H2,1-2H3;1H/t17-;/m1./s1
InChIKey
AGRDQGGDIUGNGI-UNTBIKODSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.78
TPSA
21.26

LogP / Solubility

WLOGP
4.15
MLOGP
3.66
XLogP3
4.15
Consensus LogP
3.99
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H336 (100%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P330, P391, P403+P233, P405, and P501

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