CAS RN: 118198-99-5
3-octylbenzenaMine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250227 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS118198-99-5
- Purity/Analytical Methods: >99.0%
118198-99-5 / 3-octylaniline
3-octylaniline | 3-octylbenzenaMine | SCHEMBL352479
Basic Information
CAS
118198-99-5
Multi CAS
No
Molecular Formula
C14H23N
Molecular Weight
205.340000
Exact Mass
205.183050
SMILES
CCCCCCCCC1=CC(=CC=C1)N
InChI
InChI=1S/C14H23N/c1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13/h8,10-12H,2-7,9,15H2,1H3
InChIKey
OBNZIMFKLILQCF-UHFFFAOYSA-N
Synonyms
3-octylaniline
3-octylbenzenaMine
SCHEMBL352479
SCHEMBL29400049
MFCD21606673
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
1
Molar refractivity
67.93
TPSA
26.02
LogP / Solubility
WLOGP
4.17
MLOGP
3.67
XLogP3
5.3
Consensus LogP
4.38
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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