CAS RN: 16486-68-3
N-Allyl-N-tert-butylamine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250316 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Chongqing | 5-7 business days | Inquiry |
- Product code: ICTA2514
- Purity/Analytical Methods: >98.0%(GC)(T)
16486-68-3 / 2-methyl-N-prop-2-enylpropan-2-amine
Basic Information
CAS
16486-68-3
Multi CAS
No
Molecular Formula
C7H15N
Molecular Weight
113.200000
Exact Mass
113.120449
SMILES
CC(C)(C)NCC=C
InChI
InChI=1S/C7H15N/c1-5-6-8-7(2,3)4/h5,8H,1,6H2,2-4H3
InChIKey
MDFOQCKFSUMLET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.95
TPSA
12.03
LogP / Solubility
WLOGP
1.56
MLOGP
1.36
XLogP3
1.4
Consensus LogP
1.44
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
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)
-2.3
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
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501
