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CAS 26227-73-6 N-(4-Methoxybenzylidene)-4-butylaniline molecular structure lightbox
CAS RN: 26227-73-6

N-(4-Methoxybenzylidene)-4-butylaniline

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260608 1g / 5g / 25g / 100g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: ICTM0275
  • Purity/Analytical Methods: >98.0%(GC)(T)
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26227-73-6 / N-(4-butylphenyl)-1-(4-methoxyphenyl)methanimine

Standard CAS: 26227-73-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
26227-73-6
Multi CAS
No
Molecular Formula
C18H21NO
Molecular Weight
267.400000
Exact Mass
267.162314
SMILES
CCCCC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC
InChI
InChI=1S/C18H21NO/c1-3-4-5-15-6-10-17(11-7-15)19-14-16-8-12-18(20-2)13-9-16/h6-14H,3-5H2,1-2H3
InChIKey
FEIWNULTQYHCDN-UHFFFAOYSA-N

Physical Properties

Melting Point
70 °F (Turbid) (NTP, 1992)
Density
1.027 (NTP, 1992) - Denser than water; will sink
Physical Description
Cloudy light yellow liquid. (NTP, 1992)
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
85.3
TPSA
21.59

LogP / Solubility

WLOGP
4.79
MLOGP
4.22
XLogP3
5.1
Consensus LogP
4.7
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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