![CAS 1018517-70-8 3-[2-(4-methylpiperidin-1-yl)ethyl]aniline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1018517-70-8.gif)
CAS RN: 1018517-70-8
3-[2-(4-methylpiperidin-1-yl)ethyl]aniline
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260225 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1018517-70-8
- Purity/Analytical Methods: >99.0%
1018517-70-8 / 3-[2-(4-methylpiperidin-1-yl)ethyl]aniline
3-[2-(4-methylpiperidin-1-yl)ethyl]aniline | 3-(2-(4-Methylpiperidin-1-yl)ethyl)aniline | RefChem:490478
Basic Information
CAS
1018517-70-8
Multi CAS
No
Molecular Formula
C14H22N2
Molecular Weight
218.340000
Exact Mass
218.178299
SMILES
CC1CCN(CC1)CCC2=CC(=CC=C2)N
InChI
InChI=1S/C14H22N2/c1-12-5-8-16(9-6-12)10-7-13-3-2-4-14(15)11-13/h2-4,11-12H,5-10,15H2,1H3
InChIKey
LKJFOFILEZIHDC-UHFFFAOYSA-N
Synonyms
3-[2-(4-methylpiperidin-1-yl)ethyl]aniline
3-(2-(4-Methylpiperidin-1-yl)ethyl)aniline
RefChem:490478
971-986-6
TQB51770
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.4
TPSA
29.26
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
2.8
Consensus LogP
2.53
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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