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CAS 1001966-91-1 2-(4-Isopropylphenoxy)-N,N-dimethylethanamine molecular structure lightbox
CAS RN: 1001966-91-1

2-(4-Isopropylphenoxy)-N,N-dimethylethanamine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260420 100g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1001966-91-1
  • Purity/Analytical Methods: >99.0%
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1001966-91-1 / N,N-dimethyl-2-(4-propan-2-ylphenoxy)ethanamine

2-(4-Isopropylphenoxy)-N,N-dimethylethanamine | N,N-dimethyl-2-(4-propan-2-ylphenoxy)ethanamine | MFCD03719218

Standard CAS: 1001966-91-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1001966-91-1
Multi CAS
No
Molecular Formula
C13H21NO
Molecular Weight
207.310000
Exact Mass
207.162314
SMILES
CC(C)C1=CC=C(C=C1)OCCN(C)C
InChI
InChI=1S/C13H21NO/c1-11(2)12-5-7-13(8-6-12)15-10-9-14(3)4/h5-8,11H,9-10H2,1-4H3
InChIKey
UNXXJCYWBAALFJ-UHFFFAOYSA-N
Synonyms
2-(4-Isopropylphenoxy)-N,N-dimethylethanamine N,N-dimethyl-2-(4-propan-2-ylphenoxy)ethanamine MFCD03719218 Cambridge id 7344291 SCHEMBL84461

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
64.58
TPSA
12.47

LogP / Solubility

WLOGP
2.75
MLOGP
2.42
XLogP3
3.1
Consensus LogP
2.76
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly 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)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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