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CAS 115256-13-8 N-Methyl-N-(2-(4-aminophenoxy)ethyl)-2-(4-aminophenyl)ehtanamine molecular structure lightbox
CAS RN: 115256-13-8

N-Methyl-N-(2-(4-aminophenoxy)ethyl)-2-(4-aminophenyl)ehtanamine

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Batchno.20250206 1g / 5g / 10g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS115256-13-8
  • Purity/Analytical Methods: >99.0%
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115256-13-8 / 4-[2-[2-(4-aminophenoxy)ethyl-methylamino]ethyl]aniline

1-(4-Aminophenoxy)-2-[N-(4-aminophenethyl)-N-methylamino]ethane | 1-(4-aminophenoxy)-2-(N-(4-aminophenethyl)-N-methylamino)ethane | RefChem:424758

Standard CAS: 115256-13-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115256-13-8
Multi CAS
No
Molecular Formula
C17H23N3O
Molecular Weight
285.400000
Exact Mass
285.184112
SMILES
CN(CCC1=CC=C(C=C1)N)CCOC2=CC=C(C=C2)N
InChI
InChI=1S/C17H23N3O/c1-20(11-10-14-2-4-15(18)5-3-14)12-13-21-17-8-6-16(19)7-9-17/h2-9H,10-13,18-19H2,1H3
InChIKey
QZYRUZJJDBUKII-UHFFFAOYSA-N
Synonyms
1-(4-Aminophenoxy)-2-[N-(4-aminophenethyl)-N-methylamino]ethane 1-(4-aminophenoxy)-2-(N-(4-aminophenethyl)-N-methylamino)ethane RefChem:424758 638-830-6 n-methyl-n-(2-(4-aminophenoxy)ethyl)-2-(4-aminophenyl)ehtanamine

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.4
TPSA
64.51

LogP / Solubility

WLOGP
2.4
MLOGP
2.13
XLogP3
2.5
Consensus LogP
2.34
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
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)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (96.8%): Toxic if swallowed [Danger Acute toxicity, oral] H317 (96.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501

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