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CAS 21945-86-8 N,N-dimethyl-2-[(3-methylphenyl)-phenylmethoxy]ethanamine molecular structure lightbox
CAS RN: 21945-86-8

N,N-dimethyl-2-[(3-methylphenyl)-phenylmethoxy]ethanamine

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Batchno.20250601 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS21945-86-8
  • Purity/Analytical Methods: >99.0%
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21945-86-8 / N,N-dimethyl-2-[(3-methylphenyl)-phenylmethoxy]ethanamine

Standard CAS: 21945-86-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21945-86-8
Multi CAS
No
Molecular Formula
C18H23NO
Molecular Weight
269.400000
Exact Mass
269.177964
SMILES
CC1=CC(=CC=C1)C(C2=CC=CC=C2)OCCN(C)C
InChI
InChI=1S/C18H23NO/c1-15-8-7-11-17(14-15)18(20-13-12-19(2)3)16-9-5-4-6-10-16/h4-11,14,18H,12-13H2,1-3H3
InChIKey
VSIVTUKDXUYWPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
83.97
TPSA
12.47

LogP / Solubility

WLOGP
3.66
MLOGP
3.23
XLogP3
3.6
Consensus LogP
3.5
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

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

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