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CAS 2570-40-3 3,5-Dimethoxy-N,N-dimethylbenzenamine molecular structure lightbox
CAS RN: 2570-40-3

3,5-Dimethoxy-N,N-dimethylbenzenamine

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Batchno.20260306 50mg / 250mg Confirm by inquiry Shanghai Inquiry
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2570-40-3 / 3,5-dimethoxy-N,N-dimethylaniline

3,5-dimethoxy-n,n-dimethylaniline | DTXSID90556021 | RefChem:271835

Standard CAS: 2570-40-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2570-40-3
Multi CAS
No
Molecular Formula
C10H15NO2
Molecular Weight
181.230000
Exact Mass
181.110279
SMILES
CN(C)C1=CC(=CC(=C1)OC)OC
InChI
InChI=1S/C10H15NO2/c1-11(2)8-5-9(12-3)7-10(6-8)13-4/h5-7H,1-4H3
InChIKey
PQZQVAPKETUXEA-UHFFFAOYSA-N
Synonyms
3,5-dimethoxy-n,n-dimethylaniline DTXSID90556021 RefChem:271835 DTXCID90506804 3,5-Dimethoxy-N,N-dimethylbenZenamine

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
53.87
TPSA
21.7

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
2
Consensus LogP
1.78
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.57

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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