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CAS 1042580-33-5 N-(4-hydroxyphenyl)-N,2-dimethylpropanamide molecular structure lightbox
CAS RN: 1042580-33-5

N-(4-hydroxyphenyl)-N,2-dimethylpropanamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260329 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1042580-33-5
  • Purity/Analytical Methods: >99.0%
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1042580-33-5 / N-(4-hydroxyphenyl)-N,2-dimethylpropanamide

N-(4-hydroxyphenyl)-N,2-dimethylpropanamide | MFCD11167641 | N-(4-Hydroxyphenyl)-N-methylisobutyramide

Standard CAS: 1042580-33-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1042580-33-5
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
CC(C)C(=O)N(C)C1=CC=C(C=C1)O
InChI
InChI=1S/C11H15NO2/c1-8(2)11(14)12(3)9-4-6-10(13)7-5-9/h4-8,13H,1-3H3
InChIKey
BFULDWTZLIXTDF-UHFFFAOYSA-N
Synonyms
N-(4-hydroxyphenyl)-N,2-dimethylpropanamide MFCD11167641 N-(4-Hydroxyphenyl)-N-methylisobutyramide SCHEMBL19235630 AKOS009221601

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.35
TPSA
40.54

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
1.7
Consensus LogP
1.83
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.47

Drug-likeness / Medicinal Chemistry

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

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